Publications

CCEI|   Publications

This is the archived website for the Catalysis Center for Energy Innovation (CCEI), an Energy Frontier Research Center
funded by the U.S. Department of Energy. CCEI operated from 2009 to 2024 at the University of Delaware.

CCEI’s contribution to scientific knowledge and technological advancement was abundant. Over its 15 years of operation, CCEI produced 550 peer-reviewed publications, was featured on nearly 50 scientific journal covers, and saw upwards of 35,500 citations of CCEI research papers. On average, CCEI produced 36 research articles each year, with the majority of papers authored by two or more principal investigators. The information provided here was current as of October 2024.

Publications

2024

  • Andini, E.; Bhalode, P.; Gantert, E.; Sadula, S.; Vlachos, D. G. “Chemical recycling of mixed textile waste.” Science Advances, 10, (2024). [DOI:10.1126/sciadv.ado6827].
  • Chang, C. F.; Paragian, K.; Sadula, S.; Rangarajan, S; Vlachos, D.G. “Sustainable Aviation Fuel Molecules from (Hemi)Cellulose: Computational Insights into Synthesis Routes, Fuel Properties, and Process Chemistry Metrics.” ACS Sustainable Chemistry & Engineering, 12, 12927-12937 (2024). [DOI:10.1021/ACSsuschemeng.4c04199].
  • Chang, J.; Gorte, R. J.; Vohs, J. M. “Supported VPO Catalysts for Maleic Anhydride by Atomic Layer Deposition.” Catalysis Letters, 154, 1072-1080 (2024). [DOI:10.1007/s10562-023-04373-4].
  • Deshpande, S; Vlachos, D. G. “A Data and DFT-Driven Framework for Predicting the Microstructure of Submonolayer Inverse Metal Oxide on Metal Catalysts.” Journal of Physical Chemistry Letters, 15, 2715-2722 (2024). [DOI:10.1021/ACS.jpclett.4c00220].
  • Goculdas, T.; Ramirez, M.; Crossley, M.; Sadula, S.; Vlachos, D. G. “Biomass-Derived, Target Specific, and Ecologically Safer Insecticide Active Ingredients.” Chemsuschem, , (2024). [DOI:10.1002/cssc.202400824].
  • Marlowe, J.; Deshpande, S.; Vlachos, D. G.; Abu-Omar, M. M.; Christopher, P. “Effect of Dynamic and Preferential Decoration of Pt Catalyst Surfaces by WOx on Hydrodeoxygenation Reactions.” Journal of the American Chemical Society, 146, 13862-13874 (2024). [DOI:10.1021/jACS.4c00931].
  • Paiva, M. F.; Sadula, S.; Vlachos, D. G.; Wojcieszak, R.; Vanhove, G.; Noronha, F. B. “Advancing Lignocellulosic Biomass Fractionation through Molten Salt Hydrates: Catalyst-Enhanced Pretreatment for Sustainable Biorefineries.” Chemsuschem, , (2024). [DOI:10.1002/cssc.202400396].
  • Yang, P. P.; Li, J.; Vlachos, D. G.; Caratzoulas, S. “Tuning Active Site Flexibility by Defect Engineering of Graphene Ribbon Edge-hosted Fe-N3 Sites.” Angewandte Chemie-International Edition, 63, (2024). [DOI:10.1002/anie.202311174].
  • Yang, P.P.; Wittreich, G.; Ngu, J.; Vlachos, D.G. “Assessing the Binding of Plastics Additives at Brønsted Acid Sites of Zeolites.” ACS Sustainable Chemistry & Engineering, 12, 11067-11073 (2024). [DOI:10.1021/ACSsuschemeng.4c04454].

2023

  • An, Z. D.; Yang, P. P.; Duan, D. L.; Li, J.; Wan, T.; Kong, Y.; Caratzoulas, S; Xiang, S. T.; Liu, J. X.; Huang, L.; Frenkel, A. I.; Jiang, Y. Y.; Long, R.; Li, Z. X.; Vlachos, D. G. “Highly active, ultra-low loading single-atom iron catalysts for catalytic transfer hydrogenation.” Nature Communications, 14, (2023). [DOI:10.1038/s41467-023-42337-9].
  • Andini, E.; Bragger, J.; Sadula, S.; Vlachos, D. G. “Production of neo acids from biomass-derived monomers.” Green Chemistry, 25, 3493-3502 (2023). [DOI:10.1039/d3gc00735a].
  • Cohen, M., Goculdas, T. & Vlachos, D. G. “Active learning of chemical reaction networks via probabilistic graphical models and Boolean reaction circuits.” React. Chem. Eng., 14, (2023). [DOI:10.1039/d2re00315e].
  • Goculdas, T., Deshpande, S., Zheng, W., Gorte, R. J., Sadula, S. & Vlachos, D. G. “Highly selective cross ketonization of renewable acids over magnesium oxide.” Green ChemGreen Chem., 25, 614-626 (2023). [DOI:10.1039/d2gc04400e].
  • Goculdas, T; Korathotage, K.; Montone, C.; Sadula, S.; Bloch, E. D.; Vlachos, D. G. “Synthesis of Long Chain Oxygenates via Aldol Condensation of Furfural and Acetone over Metal-Organic Frameworks.” ACS Applied Materials & Interfaces, 15, 57070-57078 (2023). [DOI:10.1021/ACSami.3c13037].
  • Gupta, Y.; Bhattacharyya, S.; Vlachos, D. G. “Extraction of valuable chemicals from food waste via computational solvent screening and experiments.” Separation and Purification Technology, , 316 (2023). [DOI:10.1016/j.seppur.2023.123719].
  • Huang, L.; Li, C.; An, Z. D.; Zhang, H. Q.; Vlachos, D. G.; Li, J. “Scale-up preparation, column chromatography-free purification of protected carbonyl-containing biomass molecules and their derivatizations.” Green Chemistry, 25, 9363-9373 (2023). [DOI:10.1039/d3gc02715e].
  • Li, J.; Liu, H. Y.; An, Z. D.; Kong, Y.; Huang, L.; Duan, D. L.; Long, R.; Yang, P. P.; Jiang, Y. Y.; Liu, J. X.; Zhang, J. J.; Wan, T.; Fu, J. Y.; Pan, R. Z.; Wang, X. T.; Vlachos, D. G. “Nitrogen-doped carbon for selective pseudo-metal-free hydrodeoxygenation of 5-hydroxymethylfurfural to 2,5-dimethylfuran: Importance of trace iron impurity.” Journal of Catalysis, 417, 396-407 (2023). [DOI:10.1016/j.jcat.2022.12.021].
  • Li, X. Y.; Han, H.; Evangelou, N.; Wichrowski, N. J.; Lu, P.; Xu, W. Q.; Hwang, S. J.; Zhao, W. Y.; Song, C. S.; Guo, X. W.; Bhan, A.; Kevrekidis, I. G.; Tsapatsis, M. “Machine learning-assisted crystal engineering of a zeolite.” Nature Communications, 14, (2023). [DOI:10.1038/s41467-023-38738-5].
  • Lin, Z. X.; Deshpande, S.; Denny, S. R.; Porter, W. M.; Wang, C.; Marlowe, J.; Christopher, P.; Zheng, W. Q.; Caratzoulas, S.; Vlachos, D. G.; Chen, J. G. “Mechanistic Understanding of Ring-Opening of Tetrahydrofurfuryl Alcohol over WOx-Modified Pt Model Surfaces and Powder Catalysts.” ACS Catalysis, 13, 8014-8024 (2023). [DOI:10.1021/ACScatal.3c01287].
  • Marlowe, J.; Ford, P. C.; Abu-Omar, M. M.; Christopher, P. “Structure sensitivity in Pt-catalyzed hydrodeoxygenation of multi-oxygenated lignol model compounds.” Catalysis Science & Technology, 13, 5662-5678 (2023). [DOI:10.1039/d3cy00757j].
  • Rosen, D. J.; Zavanelli, D.; Murray, C. B. “Electrochemical Synthesis of Monodisperse Platinum-Cobalt Nanocrystals Minimising environmental impact and increasing commercial viability.” Johnson Matthey Technology Review, 67, 349-356 (2023). [DOI:10.1595/205651323x16799975192215].
  • Shi, S.; Lee, S. Y.; Dun, C.; Zheng, W. Q.; Urban, J. J.; Caratzoulas, S.; Vlachos, D. G. “Facet-dependent strong metal-support interactions control the C-O bond activation.” Chem Catalysis, 3, (2023). [DOI:10.1016/j.checat.2023.100788].
  • Shi, S.; Yang, P. P.; Dun, C.; Zheng, W. Q.; Urban, J. J.; Vlachos, D. G. “Selective hydrogenation via precise hydrogen bond interactions on catalytic scaffolds.” Nature Communications, 14, (2023). [DOI:10.1038/s41467-023-36015-z].
  • Zhou, J.; Yang, P.; Kots, P. A.; Cohen, M.; Chen, Y.; Quinn, C. M.; De Mello, M. D.; Boscoboinik, J. A.; Shaw, W. J.; Caratzoulas, S.; Zheng, W.; Vlachos D. G. “Tuning the reactivity of carbon surfaces with oxygen-containing functional groups.” Nature Communications, 14, (2023). [DOI:10.1038/s41467-023-37962-3].
  • Wang, C. Y.; Ra, J.; Shen, K.; Vohs, J. M.; Gorte, R. J. “Hydrodeoxygenation of m-Cresol over WOx-Pt/SBA-15 Using Alkanes as Hydrogen Carriers.” ACS Catalysis, 13, 10908-10915 (2023). [DOI:10.1021/ACScatal.3c01636].
  • Wilson, J. C.; Caratzoulas, S.; Vlachos, D. G.; Yan, Y. S. “Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111).” Nature Communications, 14, (2023). [DOI:10.1038/s41467-023-37935-6].
  • Wu, Y. R.; Sourav, S.; Worrad, A.; Zhou, J. H.; Caratzoulas, S.; Tsilomelekis, G.; Zheng, W. Q.; Vlachos, D. G. “Dynamic Formation of Bronsted Acid Sites over Supported WOx/Pt on SiO2 Inverse Catalysts: Spectroscopy, Probe Chemistry, and Calculations.” ACS Catalysis, 13, 7371-7382 (2023). [DOI:10.1021/ACScatal.3c00279].
  • Zhou, J. H.; Worrad, A.; Wang, Y. Z.; Yu, K. W.; Deshpande, S.; Boscoboinik, J. A.; Caratzoulas, S.; Zheng, W. Q.; Vlachos, D. G. “The role of the metal core in the performance of WOX inverse catalysts.” Chem Catalysis, 3, (2023). [DOI:10.1016/j.checat.2023.100756].
  • Ye, M., Kuo, M. J. & Lobo, R. F. “Biphenyl dicarboxylates from ethene and bifuran dimethyl esters.” Mol. Catal., 537, 6 (2023). [DOI:10.1016/j.mcat.2023.112949].

2022

  • Batchu, S., Hernandez, B., Malhotra,A., Fang, H., Ierapetritou, M. & Vlachos, D. “Accelerating manufacturing for biomass conversion via integrated process and bench digitalization: a perspective.” Reaction Chemistry & Engineering, 7, 813-832 (2022). [DOI:10.1039/D1RE00560J].
  • Chang, J., Feng, Z., Vohs, J. M. & Gorte, R. J. “A Study of Support Effects for the Water-Gas-Shift Reaction over Cu.” Catalysts, 12, 12 (2022). [DOI:10.3390/catal12111364].
  • Chen, T., Hsiao, Y., Baker-Fales, M., Cameli, F., Dimitrakellis, P., & Vlachos, D. “Microflow chemistry and its electrification for sustainable chemical manufacturing.” Chem. Sci., 13, 10644-10685 (2022). [DOI:10.1039/D2SC01684B].
  • Dai, H., Lee, C., Liu, W., Yang, T., Claret, J., Zou, X., Dauenhauer, P. J., Li, X. & Rimer, J. D. “Enhanced Selectivity and Stability of Finned Ferrierite Catalysts in Butene Isomerization.” Angew. Chem. Int. Ed. Engl., 61, e202113077 (2022). [DOI:10.1002/anie.202113077].
  • Dimitrakellis, P., Delikonstantis, E., D. Stefanidis, G. & G. Vlachos, D. “Plasma technology for lignocellulosic biomass conversion toward an electrified biorefinery.” Green Chem, 24, 2680-2721 (2022). [DOI:10.1039/d1gc03436g].
  • Dorneles de Mello, M.; Ahmad, M., Lee, D., Dimitrakellis, P., Miao, Y.; Zheng, W., Nykypanchuk, D., Vlachos, D., Tsapatsis, M., & Boscoboinik, J. A. “In Situ Tracking of Nonthermal Plasma Etching of ZIF-8 Films.” ACS Appl Mater Interfaces, 14, 19023-19030 (2022). [DOI:10.1021/acsami.2c00259].
  • Fan, M., Ji, Y., Lawal, A., Abdelrahman, O. A., Gorte, R. J. & Vohs, J. M. “Site and Structural Requirements for the Dehydra-Decyclization of Cyclic Ethers on ZrO2..” Catalysts, 12, 13 (2022). [DOI:10.3390/catal12080902].
  • Fu, J. Y., Liu, S. Z., Zheng, W. Q., Huang, R. J., Wang, C., Lawal, A., Alexopoulos, K., Liu, S. B., Wang, Y. Z., Yu, K. W., Boscoboinik, J. A., Liu, Y. F., Liu, X., Frenkel, A. I., Abdelrahman, O. A., Gorte, R. J., Caratzoulas, S. & Vlachos, D. G. “Modulating the dynamics of Bronsted acid sites on PtWOx inverse catalyst.” Nat. Catal., 5, 144-153 (2022). [DOI:10.1038/s41929-022-00745-y].
  • Fu, J., Liu, S., Zheng, W., Huang, R., Wang, C., Lawal, A., Alexopoulos, K., Liu, S., Wang, Y., Yu, K., Boscoboinik, J., Liu, Y., Liu, X., Frenkel, A.; Abdelrahman, O., Gorte, R., Caratzoulas, S., & Vlachos, D. “Modulating the dynamics of Brønsted acid sites on PtWOx inverse catalyst.” Nature Catalysis, 5, 144–153 (2022). [DOI:10.1038/s41929-022-00745-y].
  • Gu, G.H., Lee, M., Jung, Y., & Vlachos, D. “Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility.” Nature Communications, 13, 2087 (2022). [DOI:10.1038/s41467-022-29705-7].
  • Huang, R., Chang, J., Choi, H., Vohs, J. M. & Gorte, R. J. “Furfural Upgrading by Aldol Condensation with Ketones over Solid-Base Catalysts.” Catal. Lett., 10, (2022). [DOI:10.1007/s10562-022-03960-1].
  • Ji, Y., Batchu, S. P., Lawal, A., Vlachos, D. G., Gorte, R. J., Caratzoulas, S. & Abdelrahman, O. A “Selective dehydra-decyclization of cyclic ethers to conjugated dienes over zirconia.” Journal of Catalysis, 410, 10-21 (2022). [DOI:10.1016/j.jcat.2022.03.023].
  • LaFollette, M. R. & Lobo, R. F. “Olefin methylation over iron zeolites and the methanol to hydrocarbons reaction.” Applied Catalysis A: General, 641, 9 (2022). [DOI:10.1016/j.apcata.2022.118645].
  • Le, T. T., Shilpa, K., Lee, C., Han, S., Weiland, C., Bare, S. R., Dauenhauer, P. J. & Rimer, J. D. “Core-shell and egg-shell zeolite catalysts for enhanced hydrocarbon processing.” Journal of Catalysis, 405, 664-675 (2022). [DOI:10.1016/j.jcat.2021.11.004].
  • Li, X., Han, H., Xu, W., Hwang, S. J., Shi, Z., Lu, P., Bhan, A. & Tsapatsis, M. “Acid Catalysis over Low-Silica Faujasite Zeolites.” J. Am. Chem. Soc., 144, 9324-9329 (2022). [DOI:10.1021/jacs.2c01022].
  • Li, X., Han, H., Xu, W., Hwang, S. J., Lu, P., Bhan, A. & Tsapatsis, M. “Enhanced Reactivity of Accessible Protons in Sodalite Cages of Faujasite Zeolite.” Angew. Chem. Int. Ed. Engl., 61, e202111180 (2022). [DOI:10.1002/anie.202111180].
  • Luo, T. Y., Park, S., Chen, T. H., Prerna, Patel, R., Li, X., Ilja Siepmann, J., Caratzoulas, S., Xia, Z. & Tsapatsis, M. “Simultaneously Enhanced Hydrophilicity and Stability of a Metal-Organic Framework via Post-Synthetic Modification for Water Vapor Sorption/Desorption.” Angew. Chem. Int. Ed. Engl., 61, e202209034 (2022). [DOI:10.1002/anie.202209034].
  • Luo, Y., Kuo, M. J., Ye, M., Lobo, R. & Ierapetritou, M. “Comparison of 4,4′-Dimethylbiphenyl from Biomass-Derived Furfural and Oil-Based Resource: Technoeconomic Analysis and Life-Cycle Assessment..” Industrial & Engineering Chemistry Research, 61, 8963-8972 (2022). [DOI:10.1021/acs.iecr.2c00398].
  • Miao, Y., Lee, D. T., de Mello, M. D., Ahmad, M., Abdel-Rahman, M. K., Eckhert, P. M., Boscoboinik, J. A., Fairbrother, D. H. & Tsapatsis, M. “Solvent-free bottom-up patterning of zeolitic imidazolate frameworks.” Nat Commun, 13, 420 (2022). [DOI:10.1038/s41467-022-28050-z].
  • Qi, L., Zhang, Y., Babucci, M., Chen, C., Lu, P., Li, J., Dun, C., Hoffman, A. S., Urban, J. J., Tsapatsis, M., Bare, S. R., Han, Y., Gates, B. C. & Bell, A. T. “Dehydrogenation of Propane and n-Butane Catalyzed by Isolated PtZn4 Sites Supported on Self-Pillared Zeolite Pentasil Nanosheets.” ACS Catal., 12, 11177-11189 (2022). [DOI:10.1021/acscatal.2c01631].
  • Ro, I., Qi, J., Lee, S., Xu, M., Yan, X., Xie, Z., Zakem, G., Morales, A., Chen, J. G., Pan, X., Vlachos, D. G., Caratzoulas, S. & Christopher, P. “Bifunctional hydroformylation on heterogeneous Rh-WOx pair site catalysts.” Nature, 609, 287-292 (2022). [DOI:10.1038/s41586-022-05075-4].
  • Ro, I., Qi, J., Lee, S., Xu, M., Yan, X., Xie, Z., Zakem, G., Morales, A., Chen, J.G., Pan, X., Vlachos, D., Caratzoulas, S. & Christopher, P. “Bifunctional hydroformylation on heterogeneous Rh-WOx pair site catalysts.” Nature, 609, 287–292 (2022). [DOI:10.1038/s41586-022-05075-4].
  • Rosen, D. J., Foucher, A. C., Lee, J. D., Yang, S., Marino, E., Stach, E. A. & Murray, C. B. “Microwave Heating of Nanocrystals for Rapid, Low-Aggregation Intermetallic Phase Transformations.” ACS Mater. Lett., 4, 823-830 (2022). [DOI:10.1021/acsmaterialslett.2c00174].
  • Rosen, D. J., Yang, S., Marino, E., Jiang, Z. & Murray, C. B. “In Situ EXAFS-Based Nanothermometry of Heterodimer Nanocrystals under Induction Heating.” The Journal of Physical Chemistry C, 126, 3623-3634 (2022). [DOI:10.1021/acs.jpcc.2c00608].
  • Sheehan, J. D., Ebikade, E., Vlachos, D. G. & Lobo, R. F. “Lignin-Based Water-Soluble Polymers Exhibiting Biodegradability and Activity as Flocculating Agents.” ACS Sustain. Chem. Eng., 10, 11117-11129 (2022). [DOI:10.1021/acssuschemeng.2c01428].
  • Sokol, H., Ebrahim, A., Caratzoulas, S., Frenkel, A. & Valla, J. “In Situ XAFS, XRD, and DFT Characterization of the Sulfur Adsorption Sites on Cu and Ce Exchanged Y Zeolites.” The Journal of Physical Chemistry C, 126, 1496-1512 (2022). [DOI:10.1021/acs.jpcc.1c09128].
  • Wang, Y., Su, Y.-Q., Hensen, E. J. M. & Vlachos, D. G. “Insights into Supported Subnanometer Catalysts Exposed to CO via Machine-Learning-Enabled Multiscale Modeling.” Chem. Mater., 34, 1611-1619 (2022). [DOI:10.1021/acs.chemmater.1c03616].
  • Wang, Y., Kalscheur, J., Ebikade, E., Li, Q. & Vlachos, D. G. “LigninGraphs: lignin structure determination with multiscale graph modeling.” J Cheminform, 14, 43 (2022). [DOI:10.1186/s13321-022-00627-2].
  • Wang, Y., Lee, S., Zhou, J., Fu, J., Foucher, A., Stach, E., Ma, L., Marinkovic N., Ehrlich, S., Zheng, W. & Vlachos, D. “Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C–O bond activation.” Catal. Sci. Technol., 9, (2022). [DOI:10.1039/d2cy00193d].
  • Wittreich, G., Liu, S., Dauenhauer, P. & Vlachos, D. “Catalytic resonance of ammonia synthesis by simulated dynamic ruthenium crystal strain.” Sci Adv, 8, eabl6576 (2022). [DOI:10.1126/sciadv.abl6576].
  • Zhao, L., Yang, P., Shi, S., Zhu, G., Feng, X., Zheng, W., Vlachos, D. G. & Xu, J. “Activation of Molecular Oxygen for Alcohol Oxidation over Vanadium Carbon Catalysts Synthesized via the Heterogeneous Ligand Strategy.” ACS Catal., 12, 15249-15258 (2022). [DOI:10.1021/acscatal.2c04601].

2021

  • Deegan, M. M., Bhattacharjee, R., Caratzoulas, S. & Bloch, E. D. “Stabilizing Porosity in Organic Cages through Coordination Chemistry.” Inorganic Chemistry, 60, 7044-7050 (2021). [DOI:10.1021/acs.inorgchem.0c03590].
  • Chen, H. & Abdelrahman, O. A. “Cooperative Adsorption: Solvating the Hofmann Elimination of Alkylamines.” ACS Catal., 11, 6416-6430 (2021). [DOI:10.1021/acscatal.1c01364].
  • Chen, T. H., Vlachos, D. G. & Caratzoulas, S. “Bronsted Acid Catalysis of the Direct Acylation of 2-Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement.” ACS Catal., 11, 9916-9925 (2021). [DOI:10.1021/acscatal.1c01318].
  • Cho, H. J., Kuo, M. J., Ye, M. C., Kurz, Y., Yuan, Y. & Lobo, R. F. “Selective Synthesis of 4,4 '-Dimethylbiphenyl from 2-Methylfuran.” ACS Sustain. Chem. Eng., 9, 3316-3323 (2021). [DOI:10.1021/acssuschemeng.0c09227].
  • Ebikade, E. O., Sadula, S., Gupta, Y. & Vlachos, D. G. “A review of thermal and thermocatalytic valorization of food waste.” Green Chem, 23, 2806-2833 (2021). [DOI:10.1039/d1gc00536g].
  • Ebikade, E. O., Sadula, S., Liu, S. & Vlachos, D. G. “Lignin monomer conversion into biolubricant base oils.” Green Chem, 23, 10090-10100 (2021). [DOI:10.1039/d1gc03350f].
  • Foucher, A. C., Marcella, N., Lee, J. D., Rosen, D. J., Tappero, R., Murray, C. B., Frenkel, A. I. & Stach, E. A. “Structural and Valence State Modification of Cobalt in CoPt Nanocatalysts in Redox Conditions.” ACS Nano, 15, 20619-20632 (2021). [DOI:10.1021/acsnano.1c09450].
  • Halder, A., Lenardi, C., Timoshenko, J., Mravak, A., Yang, B., Kolipaka, L. K., Piazzoni, C., Seifert, S., Bonacic-Koutecky, V., Frenkel, A. I., Milani, P. & Vajda, S. “CO2 Methanation on Cu-Cluster Decorated Zirconia Supports with Different Morphology: A Combined Experimental In Situ GIXANES/GISAXS, Ex Situ XPS and Theoretical DFT Study.” ACS Catal., 11, 6210-6224 (2021). [DOI:10.1021/acscatal.0c05029].
  • Hayashi, M., Lee, D. T., de Mello, M. D., Boscoboinik, J. A. & Tsapatsis, M. “ZIF-8 Membrane Permselectivity Modification by Manganese(II) Acetylacetonate Vapor Treatment.” Angew. Chem. Int. Ed. Engl., 6, (2021). [DOI:10.1002/anie.202100173].
  • Jain, S. K., Tabassum, T., Li, L., Ren, L., Fan, W., Tsapatsis, M., Caratzoulas, S., Han, S. & Scott, S. L. “P-Site Structural Diversity and Evolution in a Zeosil Catalyst.” J. Am. Chem. Soc., 143, 1968-1983 (2021). [DOI:10.1021/jacs.0c11768].
  • Josephson, T. R., Dauenhauer, P. J., Tsapatsis, M. & Siepmann, J. I. “Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations.” J. Comput. Sci., 48, 11 (2021). [DOI:10.1016/j.jocs.2020.101267].
  • Kumar, G., Ren, L. M., Pang, Y. T., Li, X. Y., Chen, H., Gulbinski, J., Dauenhauer, P. J., Tsapatsis, M. & Abdelrahman, O. A. “Acid Sites of Phosphorus-Modified Zeosils.” ACS Catal., 11, 9933-9948 (2021). [DOI:10.1021/acscatal.1c01588].
  • Lee, S., Patra, A., Christopher, P., Vlachos, D. G. & Caratzoulas, S. “Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al2O3 Catalysts: Reaction Mechanism and Influence of the ReOx Promoter.” ACS Catal., 11, 9506-9518 (2021). [DOI:10.1021/acscatal.1c00705].
  • Li, C., Li, J., Qin, L., Yang, P. P. & Vlachos, D. G. “Recent Advances in the Photocatalytic Conversion of Biomass-Derived Furanic Compounds.” ACS Catal., 11, 11336-11359 (2021). [DOI:10.1021/acscatal.1c02551].
  • Lin, Z., Denny, S. R. & Chen, J. G. “Transition metal carbides and nitrides as catalysts for thermochemical reactions.” Journal of Catalysis, 404, 929-942 (2021). [DOI:10.1016/j.jcat.2021.06.022].
  • Lin, Z. X., Liu, S. Z., Denny, S. R., Porter, W. N., Caratzoulas, S., Boscoboinik, J. A., Vlachos, D. G. & Chen, J. G. “Experimental and Theoretical Insights into the Active Sites on WOx/Pt(111) Surfaces for Dehydrogenation and Dehydration Reactions.” ACS Catal., 11, 8023-8032 (2021). [DOI:10.1021/acscatal.1c01061].
  • Liu, Q., Zhou, L., Fan, D., Guan, M., Ma, Q., Li, S., Ouyang, X., Qiu, X. & Fan, W. “Adsorption-Enhanced Glucan Oligomer Production from Cellulose Hydrolysis over Hyper-Cross-Linked Polymer in Molten Salt Hydrate.” ACS Appl Mater Interfaces, 13, 52082-52091 (2021). [DOI:10.1021/acsami.1c09360].
  • Liu, Q. Y. & Fan, W. “Recent Advances in the Synthesis of Mesoporous Zeolites by Post-synthetic Method , Supramolecular Self-assembly and Mesopore Generation Agent.” Chem. J. Chin. Univ.-Chin., 42, 60-73 (2021). [DOI:10.7503/cjcu20200687].
  • Liu, Q. Y., Luo, S., Fan, W., Ouyang, X. P. & Qiu, X. Q. “Separation of short-chain glucan oligomers from molten salt hydrate and hydrolysis to glucose.” Green Chem, 23, 4114-4124 (2021). [DOI:10.1039/d1gc00851j].
  • Lu, P., Ghosh, S., de Mello, M. D., Kamaluddin, H. S., Li, X. Y., Kumar, G., Duan, X. K., Abeykoon, M., Boscoboinik, J. A., Qi, L., Dai, H., Luo, T. Y., Al-Thabaiti, S., Narasimharao, K., Khan, Z., Rimer, J. D., Bell, A. T., Dauenhauer, P., Mkhoyan, K. A. & Tsapatsis, M. “Few-Unit-Cell MFI Zeolite Synthesized using a Simple Di-quaternary Ammonium Structure-Directing Agent.” Angewandte Chemie-International Edition, 60, 19214-19221 (2021). [DOI:10.1002/anie.202104574].
  • Lusardi, M. & Davis, M. E. “Sulfonic Acid-Functionalized Zeolite Beta: Bronsted Acid Catalysts for Reactions Involving Liquid Water.” ACS Sustain. Chem. Eng., 9, 17120-17127 (2021). [DOI:10.1021/acssuschemeng.1c06401].
  • Miao, Y. R., Lee, D. T., de Mello, M. D., Abdel-Rahman, M. K., Corkery, P., Boscoboinik, J. A., Fairbrother, D. H. & Tsapatsis, M. “Electron beam induced modification of ZIF-8 membrane permeation properties.” Chem. Commun., 57, 5250-5253 (2021). [DOI:10.1039/d1cc00252j].
  • Sadula, S., Quiroz, N. R., Athaley, A., Ebikade, E. O., Ierapetritou, M., Vlachos, D. G. & Saha, B. “One-step lignocellulose depolymerization and saccharification to high sugar yield and less condensed isolated lignin.” Green Chem, 23, 1200-1211 (2021). [DOI:10.1039/d0gc04119j].
  • Saha, B., Vlachos, D. “Synthesis of (hemi)cellulosic Lubricant Base Oils via Catalytic Coupling and Deoxygenation Pathways.” Green Chemistry, 23, 4905-5232 (2021). [DOI:10.1039/D1GC00429H].
  • Wang, Y. F., Kalscheur, J., Su, Y. Q., Hensen, E. J. M. & Vlachos, D. G. “Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations.” Nat. Commun., 12, 9 (2021). [DOI:10.1038/s41467-021-25752-8].
  • Xu, Y. X., de Mello, M. D., Zhou, C., Sharma, S., Karagoz, B., Head, A. R., Darbari, Z., Waluyo, I., Hunt, A., Stacchiola, D. J., Manzi, S., Boscoboinik, A. M., Pereyra, V. D. & Boscoboinik, J. A. Xenon “Xenon Trapping in Metal-Supported Silica Nanocages.” Small, 17, 10 (2021). [DOI:10.1002/smll.202103661].
  • Zhuang, Z. B., Giles, S. A., Jenness, G. R., Abbasi, R., Chen, X., Wang, B., Vlachos, D. G. & Yan, Y. S. “Oxygen Evolution on Iron Oxide Nanoparticles: The Impact of Crystallinity and Size on the Overpotential.” J. Electrochem. Soc., 168, 10 (2021). [DOI:10.1149/1945-7111/abef47].
  • Nguyen, T., Zheng, W., Celik, F., Tsilomelekis, G. “CO2-assisted Ethane Oxidative Dehydrogenation over MoOx Catalysts Supported on Reducible CeO2–TiO2.” Catalysis Science & Technology, 11, 5687-5974 (2021). [DOI:10.1039/D1CY00362C].

2020

  • Shetty, M., Walton, A., Gathmann, S., Ardagh, M.A., Gopeesingh, J., Resasco, J., Birol, T., Zhang, Q., Tsapatsis, M., Vlachos, D., Christopher, P., Frisbie, C.D., Abdelrahman, O., Dauenhauer, P. “The Catalytic Mechanics of Dynamic Surfaces: Stimulating Methods for Promoting Catalytic Resonance.” ACS Catalysis, 10, 12666-12695 (2020). [DOI:10.1021/acscatal.0c03336].
  • Ebikade, E. O.; Wang, Y. F.; Samulewicz, N.; Hasa, B.; Vlachos, D. “Active learning-driven quantitative synthesis-structure-property relations for improving performance and revealing active sites of nitrogen-doped carbon for the hydrogen evolution reaction.” React. Chem. Eng., 5, 2134-2147 (2020). [DOI:10.1039/d0re00243g].
  • Shetty, M.; Ardagh, M. A.; Pang, Y. T.; Abdelrahman, O. A.; Dauenhauer, P. J. “Electric-Field-Assisted Modulation of Surface Thermochemistry.” ACS Catal., 10, 12867-12880 (2020). [DOI:10.1021/acscatal.0c02124].
  • Gulbinski, J.; Ren, L. M.; Vattipalli, V.; Chen, H. Y.; Delaney, J.; Bai, P.; Dauenhauer, P.; Tsapatsis, M.; Abdelrahman, O. A.; Fan, W. “Role of Silica Support in Phosphoric Acid Catalyzed Production of p-Xylene from 2,5-Dimethylfuran and Ethylene.” Industrial & Engineering Chemistry Research, 59, 22049-22056 (2020). [DOI:10.1021/acs.iecr.0c04493].
  • Lansford, J. L.; Vlachos, D. G. “Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning.” ACS Nano, 14, 17295-17307 (2020). [DOI:10.1021/acsnano.0c07408].
  • Qi, J.; Resasco, J.; Robatjazi, H.; Alvarez, I. B.; Abdelrahman, O.; Dauenhauer, P.; Christopher, P. “Dynamic Control of Elementary Step Energetics via Pulsed Illumination Enhances Photocatalysis on Metal Nanoparticles.” ACS Energy Lett., 5, 3518-3525 (2020). [DOI:10.1021/acsenergylett.0c01978].
  • Naik, A. V.; Joseph, K. E.; Shetty, M.; Ardagh, M. A.; Dauenhauer, P. J. “Kinetics of 2-Methylfuran Acylation with Fatty Acid Anhydrides for Biorenewable Surfactants.” ACS Sustain. Chem. Eng., 8, 18616-18625 (2020). [DOI:10.1021/acssuschemeng.0c06847].
  • Cho, H. J.; Xu, B. J. “Enabling Selective Tandem Reactions via Catalyst Architecture Engineering.” Trends Chem., 2, 929-941 (2020). [DOI:10.1016/j.trechm.2020.08.002].
  • Ebikade, O. E.; Samulewicz, N.; Xuan, S. Q.; Sheehan, J. D.; Wu, C. Q.; Vlachos, D. G. “Reductive catalytic fractionation of agricultural residue and energy crop lignin and application of lignin oil in antimicrobials.” Green Chem., 22, 7435-7447 (2020). [DOI:10.1039/d0gc02781b].
  • Wang, Y. F.; Su, Y. Q.; Hensen, E. J. M.; Vlachos, D. G. “Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization.” ACS Nano, 14, 13995-14007 (2020). [DOI:10.1021/acsnano.0c06472].
  • Lee, J. D.; Wang, C.; Jin, T.; Gorte, R. J.; Murray, C. B. “Engineering the composition of bimetallic nanocrystals to improve hydrodeoxygenation selectivity for 2-acetylfuran.” Applied Catalysis A: General, 606, 117808 (2020). [DOI:10.1016/j.apcata.2020.117808].
  • Liu, S. B.; Bhattacharjee, R.; Li, S.; Danielson, A.; Mazal, T.; Saha, B.; Vlachos, D. G. “Thiol-promoted catalytic synthesis of high-performance furan-containing lubricant base oils from biomass derived 2-alkylfurans and ketones.” Green Chem., 22, 7896-7906 (2020). [DOI:10.1039/d0gc01897j].
  • Resasco, J.; Christopher, P. “Atomically Dispersed Pt-group Catalysts: Reactivity, Uniformity, Structural Evolution, and Paths to Increased Functionality.” J. Phys. Chem. Lett., 11, 10114-10123 (2020). [DOI:10.1021/acs.jpclett.0c02904].
  • Metavarayuth, K.; Ejegbavwo, O.; McCarver, G.; Myrick, M. L.; Makris, T. M.; Vogiatzis, K. D.; Senanayake, S. D.; Manley, O. M.; Ebrahim, A. M.; Frenkel, A. I.; Hwang, S.; Rajeshkumar, T.; Jimenez, J. D.; Chen, K. X.; Shustova, N. B.; Chen, D. A. “Direct Identification of Mixed-Metal Centers in Metal-Organic Frameworks: Cu-3(BTC)(2) Transmetalated with Rh2+ Ions.” J. Phys. Chem. Lett., 11, 8138-8144 (2020). [DOI:10.1021/acs.jpclett.0c02539].
  • Eads, C. N.; Zhong, J.-Q.; Kim, D.; Akter, N.; Chen, Z.; Norton, A. M.; Lee, V.; Kelber, J. A.; Tsapatsis, M.; Boscoboinik, J. A.; Sadowski, J. T.; Zahl, P.; Tong, X.; Stacchiola, D. J.; Head, A. R.; Tenney, S. A. “Multi-modal Surface Analysis of Porous Films Under Operando Conditions.” AIP Adv., 10, 11 (2020). [DOI:10.1063/5.0006220].
  • Rowland, C. A., Lorzing, G. R., Bhattacharjee, R., Caratzoulas, S., Yap, G. P. A. & Bloch, E. D. “Design and Synthesis of Aryl-functionalized Carbazole-based Porous Coordination Cages.” Chem. Commun., 56, 9352-9355 (2020). [DOI:10.1039/d0cc03910a].
  • Dai, H., Shen, Y. F., Yang, T. M., Lee, C. S., Fu, D. L., Agarwal, A., Le, T. T., Tsapatsis, M., Palmer, J. C., Weckhuysen, B. M., Dauenhauer, P. J., Zou, X. D. & Rimer, J. D. “Finned Zeolite Catalysts.” Nat. Mater., 19, 9 (2020). [DOI:10.1038/s41563-020-0753-1].
  • Gopeesingh, J., Ardagh, M. A., Shetty, M., Burke, S. T., Dauenhauer, P. J. & Abdelrahman, O. A. “Resonance-Promoted Formic Acid Oxidation via Dynamic Electrocatalytic Modulation.” ACS Catal., 10, 9932-9942 (2020). [DOI:10.1021/acscatal.0c02201].
  • Zhou, Y., Thirumalai, H., Smith, S. K., Whitmire, K. H., Liu, J., Frenkel, A. I., Grabow, L. C. & Rimer, J. D. “Ethylene Dehydroaromatization over Ga-ZSM-5 Catalysts: Nature and Role of Gallium Speciation.” Angew. Chem. Int. Ed. Engl., 59, 19592-19601 (2020). [DOI:doi:10.1002/anie.202007147].
  • Ji, Y. C., Lawal, A., Nyholm, A., Gorte, R. J. & Abdelrahman, O. A. “Dehydra-decyclization of Tetrahydrofurans to Diene Monomers Over Metal Oxides.” Catal. Sci. Technol., 10, 5903-5912 (2020). [DOI:10.1039/d0cy01117g].
  • Artrith, N., Lin, Z. X. & Chen, J. G. “Predicting the Activity and Selectivity of Bimetallic Metal Catalysts for Ethanol Reforming using Machine Learning.” ACS Catal., 10, 9438-9444 (2020). [DOI:10.1021/acscatal.0c02089].
  • Norton, A. M., Kim, D., Zheng, W. Q., Akter, N., Xu, Y. X., Tenney, S. A., Vlachos, D. G., Tsapatsis, M. & Boscoboinik, J. A. “Reversible Formation of Silanol Groups in Two-Dimensional Siliceous Nanomaterials under Mild Hydrothermal Conditions.” J. Phys. Chem. C, 124, 18045-18053 (2020). [DOI:10.1021/acs.jpcc.0c03875].
  • Gould, N. S., Li, S., Cho, H. J., Landfield, H., Caratzoulas, S., Vlachos, D., Bai, P. & Xu, B. “Understanding Solvent Effects on Adsorption and Protonation in Porous Catalysts.” Nat. Commun., 11, 1060 (2020). [DOI:10.1038/s41467-020-14860-6].
  • Prodinger, S., Verstreken, M. F. K. & Lobo, R. F. “Selective and Efficient Production of Biomass-Derived Vinylfurans.” ACS Sustain. Chem. Eng., 8, 11930-11939 (2020). [DOI:10.1021/acssuschemeng.0c00119].
  • Cho, H. J., Kim, D. & Xu, B. J. “Pore Size Engineering Enabled Selectivity Control in Tandem Catalytic Upgrading of Cyclopentanone on Zeolite-Encapsulated Pt Nanoparticles.” ACS Catal., 10, 8850-8859 (2020). [DOI:10.1021/acscatal.0c01542].
  • Ebikade, E., Athaley, A., Fisher, B., Yang, K., Wu, C. Q., Ierapetritou, M. G. & Vlachos, D. G. “The Future is Garbage: Repurposing of Food Waste to an Integrated Biorefinery.” ACS Sustain. Chem. Eng., 8, 8124-8136 (2020). [DOI:10.1021/acssuschemeng.9b07479].
  • Cho, H. J., Kim, O. Y. & Xu, B. J. “Selectivity Control in Tandem Catalytic Furfural Upgrading on Zeolite-Encapsulated Pt Nanoparticles through Site and Solvent Engineering.” ACS Catal., 10, 4770-4779 (2020). [DOI:10.1021/acscatal.0c00472].
  • Dorneles de Mello, M., Kumar, G., Tabassum, T., Jain, S. K., Chen, T. H., Caratzoulas, S., Li, X., Vlachos, D. G., Han, S. I., Scott, S. L., Dauenhauer, P. & Tsapatsis, M. “Phosphonate-Modified UiO-66 Bronsted Acid Catalyst and Its Use in Dehydra-Decyclization of 2-Methyltetrahydrofuran to Pentadienes.” Angew. Chem. Int. Ed. Engl., 59, 13260-13266 (2020). [DOI:10.1002/anie.202001332].
  • Cheng, Z., Goulas, K. A., Quiroz Rodriguez, N., Saha, B. & Vlachos, D. G. “Growth kinetics of humins studied via X-ray scattering.” Green Chem., 22, 2301-2309 (2020). [DOI:10.1039/c9gc03961a].
  • Guefrachi, Y., Sharma, G., Xu, D., Kumar, G., Vinter, K. P., Abdelrahman, O. A., Li, X., Alhassan, S., Dauenhauer, P. J., Navrotsky, A., Zhang, W. & Tsapatsis, M. “Steam-Induced Coarsening of Single-Unit-Cell MFI Zeolite Nanosheets and Its Effect on External Surface Bronsted Acid Catalysis.” Angew. Chem. Int. Ed. Engl., 8, (2020). [DOI:10.1002/anie.202000395].
  • Cho, H. J., Kim, D., Li, S., Su, D., Ma, D. & Xu, B. J. “Molecular-Level Proximity of Metal and Acid Sites in Zeolite-Encapsulated Pt Nanoparticles for Selective Multistep Tandem Catalysis.” ACS Catal., 10, 3340-3348 (2020). [DOI:10.1021/acscatal.9603842].
  • Lansford, J. L. & Vlachos, D. G. “Infrared spectroscopy data- and physics-driven machine learning for characterizing surface microstructure of complex materials.” Nat. Commun., 11, 1513 (2020). [DOI:10.1038/s41467-020-15340-7].
  • Prodinger, S. & Derewinski, M. A. “Recent Progress to Understand and Improve Zeolite Stability in the Aqueous Medium.” Pet. Chem., 60, 420-436 (2020). [DOI:10.1134/s0965544120040143].
  • Huang, R. J., Cheng, Y., Ji, Y. C. & Gorte, R. J. “Atomic Layer Deposition for Preparing Isolated Co Sites on SiO2 for Ethane Dehydrogenation Catalysis.” Nanomaterials, 10, 13 (2020). [DOI:10.3390/nano10020244].
  • Ardagh, M. A., Shetty, M., Kuznetsov, A., Zhang, Q., Christopher, P., Vlachos, D. G., Abdelrahman, O. A. & Dauenhauer, P. J. “Catalytic resonance theory: parallel reaction pathway control.” Chem. Sci., 11, 3501-3510 (2020). [DOI:10.1039/c9sc06140a].
  • Fu, J., Lym, J., Zheng, W., Alexopoulos, K., Mironenko, A. V., Li, N., Boscoboinik, J. A., Su, D., Weber, R. T. & Vlachos, D. G. “C–O bond activation using ultralow loading of noble metal catalysts on moderately reducible oxides.” Nat. Catal., 8, (2020). [DOI:10.1038/s41929-020-0445-x].
  • Xiong, K. & Chen, J. G. G. “Correlating furfural reaction pathways with interactions between furfural and monometallic surfaces.” Catal. Today, 339, 289-295 (2020). [DOI:10.1016/j.cattod.2018.10.004].
  • Alexopoulos, K. & Vlachos, D. G. “Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms.” Chem. Sci., 11, 1469-1477 (2020). [DOI:10.1039/c9sc05944j].
  • Banerjee, S., Liu, C. H., Jensen, K. M. O., Juhas, P., Lee, J. D., Tofanelli, M., Ackerson, C. J., Murray, C. B. & Billinge, S. J. L. “Cluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data.” Acta Crystallogr. Sect. A, 76, 24-31 (2020). [DOI:10.1107/s2053273319013214].
  • Li, J., Liu, J. X., Zhang, J. J., Wan, T., Huang, L., Wang, X. T., Pan, R. Z., An, Z. D. & Vlachos, D. G. “An unconventional DCOx favored Co/N-C catalyst for efficient conversion of fatty acids and esters to liquid alkanes.” Appl. Catal. A-Gen., 591, 9 (2020). [DOI:10.1016/j.apcata.2019.117385].
  • Gilkey, M. J., Cho, H. J., Murphy, B. M., Wu, J. C., Vlachos, D. G. & Xu, B. J. “Catalytic Adipic Acid Production on Zeolites from Biomass-Derived Tetrahydrofuran-2,5-dicarboxylic Acid.” ACS Appl. Energ. Mater., 3, 99-105 (2020). [DOI:10.1021/acsaem.9b01954].

2019

  • Su, Y. Q.; Wang, Y. F.; Liu, J. X.; Filot, I. A. W.; Alexopoulos, K.; Zhang, L.; Muravev, V.; Zijlstra, B.; Vlachos, D. G.; & Hensen, E. J. M. “Theoretical Approach To Predict the Stability of Supported Single-Atom Catalysts.” ACS Catal., 9, 3289-3297 (2019). [DOI:10.1021/acscatal.9b00252].
  • Liu, S. B.; Saha, B. & Vlachos, D. G. “Catalytic production of renewable lubricant base oils from bio-based 2-alkylfurans and enals.” Green Chem., 21, 3606-3614 (2019). [DOI:10.1039/c9gc01044k].
  • Wei, L.; Song, K. C.; Wu, W.; Holdren, S.; Zhu, G. H.; Shulman, E.; Shang, W. J.; Chen, H. Y.; Zachariah, M. R. & Liu, D. X. “Vapor-Phase Strategy to Pillaring of Two-Dimensional Zeolite.” Journal of the American Chemical Society, 141, 8712-8716 (2019). [DOI:10.1021/jacs.9b03479].
  • Yeh, Y. H.; Rzepa, C.; Rangarajan, S. & Gorte, R. J. “Influence of bronsted-acid and cation-exchange sites on ethene adsorption in ZSM-5.” Microporous Mesoporous Mater., 284, 336-342 (2019). [DOI:10.1016/j.micromeso.2019.04.058].
  • Ji, Y.; Pan, J.; Dauenhauer, P. & Gorte, R. J. “Probing direct carbon-carbon acylation of furans and long-chain acids over H-ZSM-5.” Appl. Catal. A-Gen., 577, 107-112 (2019). [DOI:10.1016/j.apcata.2019.03.012].
  • Pepin, P. A.; Lee, J. D.; Foucher, A. C.; Murray, C. B.; Stach, E. A. & Vohs, J. M. “The Influence of Surface Platinum Deposits on the Photocatalytic Activity of Anatase TiO2 Nanocrystals.” J. Phys. Chem. C, 123, 10477-10486 (2019). [DOI:10.1021/acs.jpcc.9b01861].
  • Lin, Z. X.; Wan, W. M. & Chen, J. G. G. “1,2-Propanediol as a Surrogate Molecule of Glycerol for Mechanistic Studies of Selective Hydrodeoxygenation Reactions over Mo2C and Cu/Mo2C Surfaces.” ACS Sustain. Chem. Eng., 7, 8077-8082 (2019). [DOI:10.1021/acssuschemeng.9b01051].
  • Ardagh, M. A.; Abdelrahman, O. A. & Dauenhauer, P. J. “Principles of Dynamic Heterogeneous Catalysis: Surface Resonance and Turnover Frequency Response.” ACS Catal., 9, 6929-6937 (2019). [DOI:10.1021/acscatal.9b01606].
  • Lym, J.; Gu, G. H.; Jung, Y. & Vlachos D. G. “Lattice Convolutional Neural Network Modeling of Adsorbate Coverage Effects.” J. Phys. Chem. C, 123, 18951-18959 (2019). [DOI:10.1021/acs.jpcc.9b03370].
  • Lorzing, G. R.; Gosselin, E. J.; Lindner, B. S.; Bhattacharjee, R.; Yap, G. P. A.; Caratzoulas, S. & Bloch, E. D. “Design and synthesis of capped-paddlewheel-based porous coordination cages.” Chem. Commun., 55, 9527-9530 (2019). [DOI:10.1039/c9cc05002g].
  • Gupta, S.; Khan, T. S.; Saha, B. & Haider, M. A. “Synergistic Effect of Zn in a Bimetallic PdZn Catalyst: Elucidating the Role of Undercoordinated Sites in the Hydrodeoxygenation Reactions of Biorenewable Platforms.” Industrial & Engineering Chemistry Research, 58, 16153-16163 (2019). [DOI:10.1021/acs.iecr.9b00577].
  • Liu, S. B.; Zheng, W. Q.; Fu, J. Y.; Alexopoulos, K.; Saha, B. & Vlachos, D. G. “Molybdenum Oxide-Modified Iridium Catalysts for Selective Production of Renewable Oils for Jet and Diesel Fuels and Lubricants.” ACS Catal., 9, 7679-7689 (2019). [DOI:10.1021/acscatal.9b02693].
  • Ardagh, M. A.; Birol, T.; Zhang, Q.; Abdelrahman, O. A. & Dauenhauer, P. J. “Catalytic resonance theory: superVolcanoes, catalytic molecular pumps, and oscillatory steady state.” Catal. Sci. Technol., 9, 5058-5076 (2019). [DOI:10.1039/c9cy01543d].
  • Qi, X. D.; Vattipalli, V.; Zhang, K.; Bai, P.; Dauenhauer, P. J. & Fan, W. “Adsorptive Nature of Surface Barriers in MFl Nanocrystals.” Langmuir, 35, 12407-12417 (2019). [DOI:10.1021/acs.langmuir.9b02352].
  • Liu, Q. Y.; Ma, Q. Z.; Sabnis, S. K.; Zheng, W. Q.; Vlachos, D. G.; Fan, W.; Li, W. Z.; & Ma, L. L. “Production of high-yield short-chain oligomers from cellulose via selective hydrolysis in molten salt hydrates and separation.” Green Chem., 21, 5030-5038 (2019). [DOI:10.1039/c9gc02297j].
  • Norton, A. M.; Liu, S.; Saha, B. & Vlachos, D. G. “Branched Bio-Lubricant Base Oil Production through Aldol Condensation.” ChemSusChem, 12, 4780-4785 (2019). [DOI:10.1002/cssc.201901838].
  • Li, S.; Abdelrahman, O. A.; Kumar, G.; Tsapatsis, M.; Vlachos, D. G.; Caratzoulas, S. & Dauenhauer, P. J. “Dehydra-Decyclization of Tetrahydrofuran on H-ZSM5: Mechanisms, Pathways, and Transition State Entrophy.” ACS Catal., 9, 10279-10293 (2019). [DOI:10.1021/acscatal.9b03129].
  • Quiroz, N. R.; Padmanathan, A. M. D.; Mushrif, S. H.; & Vlachos, D. G. “Understanding Acidity of Molten Salt Hydrate Media for Cellulose Hydrolysis by Combining Kinetic Studies, Electrolyte Solution Modeling, Molecular Dynamics Simulations, and C-13 NMR Experiments.” ACS Catal., 9, 10551-10561 (2019). [DOI:10.1021/acscatal.9b03301].
  • Wang, C.; Wittreich, G. R.; Lin, C.; Huang, R. J.; Vlachos, D. G.; & Gorte, R. J. “Hydrodeoxygenation of m-Cresol Over Pt-WOx/C Using H-2 Generated In Situ by n-Hexane Dehydrogenation.” Catal. Lett., , 9 (2019). [DOI:10.1007/s10562-019-03027-8].
  • Quiroz, N. R.; Norton, A. M.; Nguyen, H.; Vasileiadou, E.; & Vlachos, D. G. “Homogeneous Metal Salt Solutions for Biomass Upgrading and Other Select Organic Reactions.” ACS Catal., 9, 9923-9952 (2019). [DOI:10.1021/acscatal.9b01853].
  • Dutta, S.; Kim, J.; Hsieh, P. H.; Hsu, Y. S.; Kaneti, Y. V.; Shieh, F. K.; Yamauchi, Y.; & Wu, K. C. W. “Nanoarchitectonics of Biofunctionalized Metal-Organic Frameworks with Biological Macromolecules and Living Cells.” Small Methods, 3, 15 (2019). [DOI:10.1002/smtd.201900213].
  • Lee, G.; Zheng, W Q.; Lee, I. C.; & Vlachos, D. G. “Volcano curves for homologous series reactions: Oxidation of small alkanes.” Appl. Catal. A-Gen., 587, 6 (2019). [DOI:10.1016/j.apcata.2019.117255].
  • Lee, G.; Zheng, W. Q.; Goulas, K. A.; Lee, I. C.; & Vlachos, D. G. “110th Anniversary: Kinetics and X-ray Absorption Spectroscopy in Methane in Total Oxidation over Alumina-Supported Pt, Pd, and Ag-Pd Catalysts.” Industrial & Engineering Chemistry Research, 58, 17718-17726 (2019). [DOI:10.1021/acs.iecr.9b03094].
  • Golub, K. W.; Sulmonetti, T. P.; Darunte, L. A.; Shealy, M. S.; & Jones, C. W.; “Metal-Organic-Framework-Derived Co/Cu-Carbon Nanoparticle Catalysts for Furfural Hydrogenation.” ACS Appl. Nano Mater., 2, 6040-6056 (2019). [DOI:10.1021/acsanm.9b01555].
  • Sharkey, B. E.; & Jentoft, F. C. “Fundamental Insights into Deactivation by Leaching during Rhenium-Catalyzed Deoxydehydration.” ACS Catal., 9, 11317-11328 (2019). [DOI:10.1021/acscatal.9b02806].
  • Guo, Q.; Ren, L. M.; Alhassan, S. M.; & Tsapatsis, M. “Glucose isomerization in dioxane/water with Sn-beta catalyst; improved catalyst stability and use for HMF production.” Chem. Commun., 55, 14942-14945 (2019). [DOI:10.1039/c9cc07842h].
  • Tran, T. Q.; Zheng, W. Q; & Tsilomelekis, G. “Molten Salt Hydrates in the Synthesis of TiO2 Flakes.” ACS Omega, 4, 21302-21310 (2019). [DOI:10.1021/acsomega.9b02850].
  • Cho, H. J.; Gould, N. S.; Vattipalli, V. “Fabrication of hierarchical Lewis acid Sn-BEA with tunable hydrophobicity for cellulosic sugar isomerization.” MICROPOROUS AND MESOPOROUS MATERIALS, 278, 387 (2019). [DOI:10.1016/j.micromeso.2018.12.046].
  • Goulas, K. A.; Mironenko, A. V.; Jenness, G. R.; Mazal, T.; Vlachos, D. “Fundamentals of C-O bond activation on metal oxide catalysts.” NATURE CATALYSIS, 2, 269 (2019). [DOI:10.1038/s41929-019-0234-6].
  • Qi, X.; Fan, W. “Selective Production of Aromatics by Catalytic Fast Pyrolysis of Furan with In Situ Dehydrogenation of Propane.” ACS CATALYSIS, 9, 2626 (2019). [DOI:10.1021/acscatal.8b04859].
  • Athaley, A, Annam, P., Saha, B. & Ierapetritou, M., “Techno-economic and life cycle analysis of different types of hydrolysis process for the production of p-Xylene.” COMPUTERS & CHEMICAL ENGINEERING, 121, 685-695 (2019). [DOI:10.1016/j.compchemeng.2018.11.018].
  • Liu, S. B., Josephson, T. R., Athaley, A.; Chen, Q. P., Norton, A.; Ierapetritou, M.; Siepmann, J. I., Saha, B.; Vlachos, D. G., “Renewable lubricants with tailored molecular architecture.” SCIENCE ADVANCES, 5, (2019). [DOI:10.1126/sciadv.aav5487].
  • Giles, S. A., Yan, Y. S. & Vlachos, D. G. “Effect of Substitutionally Doped Graphene on the Activity of Metal Nanoparticle Catalysts for the Hydrogen Oxidation Reaction.” ACS Catal., , 1129-1139 (2019). [DOI:10.1021/acscatal.8b03338].
  • Gu, G. H., Wittreich, G. R. & Vlachos, D. G. “Microkinetic modeling of aqueous phase biomass conversion:Application to ethylene glycol reforming.” Chem. Eng. Sci., 197, 415-418 (2019). [DOI:10.1016/j.ces.2018.12.036].
  • Li, J., Zhang, J. J., Wang, S., Xu, G. Y., Wang, H. & Vlachos, D. G. “Chemoselective Hydrodeoxygenation of Carboxylic Acids to Hydrocarbons over Nitrogen-Doped Carbon-Alumina Hybrid Supported Iron Catalysts.” ACS Catal., 9, 1564-1577 (2019). [DOI:10.1021/acscatal.8b04967].
  • Salavati-fard, T., Vasiliadou, E. S., Jenness, G. R., Lobo, R. F., Caratzoulas, S. & Doren, D. J. “Lewis Acid Site and Hydrogen-Bond-Mediated Polarization Synergy in the Catalysis of Diels-Alder Cycloaddition by Band-Gap Transition-Metal Oxides.” ACS Catal., 9, 701-715 (2019). [DOI:10.1021/acscatal.8b03664].
  • Xu, D. D., Abdelrahman, O., Ahn, S. H., Guefrachi, Y., Kuznetsov, A., Ren, L. M., Hwang, S., Khaleel, M., Al Hassan, S., Liu, D. X., Hong, S. B., Dauenhauer, P. & Tsapatsis, M. “A quantitative study of the structure-activity relationship in hierarchical zeolites using liquid-phase reactions.” Aiche J, 65, 1067-1075 (2019). [DOI:10.1002/aic.16503].

2018

  • Shuai, L., Sitison, J., Sadula, S., Ding, J. H., Thies, M. C. & Saha, B. “Selective C-C Bond Cleavage of Methylene-Linked Lignin Models and Kraft Lignin.” ACS Catal., 8, 6507-6512 (2018). [DOI:10.1021/acscatal.8b00200].
  • Wang, C., Mao, X. Y., Lee, J. D., Onn, T. M., Yeh, Y. H., Murray, C. B. & Gorte, R. J. “A Characterization Study of Reactive Sites in ALD-Synthesized WOx/ZrO2 Catalysts.” Catalysts, 8, 15 (2018). [DOI:10.3390/catal8070292].
  • Cheng, Z. W., Saha, B. & Vlachos, D. G. “Catalytic Hydrotreatment of Humins to Bio-Oil in Methanol over Supported Metal Catalysts.” ChemSusChem, 11, 3609-3617 (2018). [DOI:10.1002/cssc.201801535].
  • Goulas, K. A., Lee, J. D., Zheng, W. Q., Lym, J., Yao, S. Y., Oh, D. S., Wang, C., Gorte, R. J., Chen, J. G. G., Murray, C. B. & Vlachos, D. G. “Spectroscopic characterization of a highly selective NiCu3/C hydrodeoxygenation catalyst.” Catal. Sci. Technol., 8, 6100-6108 (2018). [DOI:10.1039/c8cy01280f].
  • Vasiliadou, E. S., Li, S., Caratzoulas, S. & Lobo, R. F. “Formaldehyde-isobutene Prins condensation over MFI-type zeolites.” Catal. Sci. Technol., 8, 5794-5806 (2018). [DOI:10.1039/c8cy01667d].
  • Banerjee, S., Liu, C. H., Lee, J. D., Kovyakh, A., Grasmik, V., Prymak, O., Koenigsmann, C., Liu, H. Q., Wang, L., Abeykoon, A. M. M., Wong, S. S., Epple, M., Murray, C. B. & Billinge, S. J. L. “Improved Models for Metallic Nanoparticle Cores from Atomic Pair Distribution Function (PDF) Analysis.” J. Phys. Chem. C, 122, 29498-29506 (2018). [DOI:10.1021/acs.jpcc.8b05897].
  • Ebikade, E., Lym, J., Wittreich, G., Saha, B. & Vlachos, D. G. “Kinetic Studies of Acid Hydrolysis of Food Waste-Derived Saccharides.” Industrial & Engineering Chemistry Research, 57, 17365-17374 (2018). [DOI:10.1021/acs.iecr.8b04671].
  • Najmr, S., Lu, T. F., Keller, A. W., Zhang, M. Y., Lee, J. D., Makvandi, M., Pryma, D. A., Kagan, C. R. & Murray, C. B. “Preparation of silica coated and Y-90-radiolabeled beta-NaYF4 upconverting nanophosphors for multimodal tracing.” Nano Futures, 2, 9 (2018). [DOI:10.1088/2399-1984/aab947].
  • Pepin, P. A., Lee, J. D., Murray, C. B. & Vohs, J. M. “Thermal and Photocatalytic Reactions of Methanol and Acetaldehyde on Pt-Modified Brookite TiO2 Nanorods.” ACS Catal., 8, 11834-11846 (2018). [DOI:10.1021/acscatal.8b03081].
  • Li, X. D.; Wan, W. M.; Chen, J. G. G.; Wang, T. F. “Selective Hydrogenation of Biomass-Derived 2(5H)-Furanone to gamma-Butyrolactone over Ni-Based Bimetallic Catalysts.” Acs Sustainable Chemistry & Engineering, 6, 16039-16046 (2018). [DOI:10.1021/acssuschemeng.8b02212].
  • Giles, S. A.; Wilson, J. C.; Nash, J.; Xu, B. J.; Vlachos, D. G.; Yan, Y. S. “Recent advances in understanding the pH dependence of the hydrogen oxidation and evolution reactions.” Journal of Catalysis, 367, 328-331 (2018). [DOI:10.1016/j.jcat.2018.09.030].
  • Wan, W. M.; Ammal, S. C.; Lin, Z. X.; You, K. E.; Heyden, A.; Chen, J. G. G. “Controlling reaction pathways of selective C-O bond cleavage of glycerol.” Nature Communications, 9, 10 (2018). [DOI:10.1038/s41467-018-07047-7].
  • Elbert, K. C.; Lee, J. D.; Wu, Y. T.; Murray, C. B. “Improved Chemical and Colloidal Stability of Gold Nanoparticles through Dendron Capping.” Langmuir, 34, 13333-13338 (2018). [DOI:10.1021/acs.langmuir.8b02960].
  • Cho, H. J.; Kim, D.; Li, J.; Su, D.; Xu, B. J. “Zeolite-Encapsulated Pt Nanoparticles for Tandem Catalysis.” Journal of the American Chemical Society, 140, 13541-13520 (2018). [DOI:10.1021/jacs.8b09568].
  • de Carvalho, T. P.; Catapan, R. C.; Oliveira, A. A. M.; Vlachos, D. G. “Microkinetic Modeling and Reduced Rate Expression of the Water-Gas Shift Reaction on Nickel.” Industrial & Engineering Chemistry Research, 57, 10269-10280 (2018). [DOI:10.1021/acs.iecr.8b01957].
  • Wang, C.; Li, S.; Mao, X. Y.; Caratzoulas, S.; Gorte, R. J. “H-D Exchange of Simple Aromatics as a Measure of BrOnsted-Acid Site Strengths in Solids.” Catalysis Letters, 148, 3548-3556 (2018). [DOI:10.1007/s10562-018-2563-5].
  • Josephson, T. R.; DeJaco, R. F.; Pahari, S.; Ren, L. M.; Guo, Q.; Tsapatsis, M.; Siepmann, J. I.; Vlachos, D. G.; Caratzoulas, S. “Cooperative Catalysis by Surface Lewis Acid/Silanol for Selective Fructose Etherification on Sn-SPP Zeolite.” Acs Catalysis, 8, 9056-9065 (2018). [DOI:10.1021/acscatal.8b01615].
  • Alam, M. I.; De, S.; Khan, T. S.; Haider, M. A.; Saha, B. “Acid functionalized ionic liquid catalyzed transformation of non-food biomass into platform chemical and fuel additive.” Industrial Crops and Products, 123, 629-637 (2018). [DOI:10.1016/j.indcrop.2018.07.036].
  • Koehle, M.; Zhang, Z. Q.; Goulas, K. A.; Caratzoulas, S.; Vlachos, D. G.; Lobo, R. F. “Acylation of methylfuran with Bronsted and Lewis acid zeolites.” Applied Catalysis a-General, 564, 90-101 (2018). [DOI:10.1016/j.apcata.2018.06.005].
  • Yang, H. R.; Wong, E.; Zhao, T. S.; Lee, J. D.; Xin, H. L. L.; Chi, M. F.; Fleury, B.; Tang, H. Y.; Gaulding, E. A.; Kagan, C. R.; Murray, C. B. “Charge Transport Modulation in PbSe Nanocrystal Solids by Au-x Ag1-x Nanoparticle Doping.” ACS Nano, 12, 9091-9100 (2018). [DOI:10.1021/acsnano.8b03112].
  • Wang, C.; Mironenko, A. V.; Raizada, A.; Chen, T. Q.; Mao, X. Y.; Padmanabhan, A.; Vlachos, D. G.; Gorte, R. J.; Vohs, J. M. “Mechanistic Study of the Direct Hydrodeoxygenation of m-Cresol over WOx-Decorated Pt/C Catalysts.” Acs Catalysis, 8, 7749-7759 (2018). [DOI:10.1021/acscatal.8b01746].
  • Gould, N. S.; Xu, B. J. “Temperature-Programmed Desorption of Pyridine on Zeolites in the Presence of Liquid Solvents.” Acs Catalysis, 8, 8699-8708 (2018). [DOI:10.1021/acscatal.8b02536].
  • Vinter, K. P;. Dauenhauer, P. J. “Inert competitive adsorption for the inhibition of oligomerization of alkenes during alcohol dehydration.” Catalysis Science & Technology, 8, 3901-3909 (2018). [DOI:10.1039/c8cy01222a].
  • Dutta, S.; Smith, J. P.; Booksh, K. S.; Saha, B. “Improved Graphene-Oxide-Derived Carbon Sponge for Effective Hydrocarbon Absorption and C-C Coupling Reaction.” Acs Sustainable Chemistry & Engineering, 6, 11793-11800 (2018). [DOI:10.1021/acssuschemeng.8b02053].
  • Dauenhauer, P. J., Abdelrahman, O. A. “A Universal Descriptor for the Entropy of Adsorbed Molecules in Confined Spaces.” Acs Central Science, 4, 1235-1243 (2018). [DOI:10.1021/acscentsci.8b00419].
  • Sadula, S., Saha, B. “Aerobic Oxidation of Xylose to Xylaric Acid in Water over Pt Catalysts.” Chemsuschem, 11, 2124-2129 (2018). [DOI:10.1002/cssc.201800494].
  • de Mello, M. D.; Tsapatsis, M. “Selective Glucose-to-Fructose Isomerization over Modified Zirconium UiO-66 in Alcohol Media.” Chemcatchem, 10, 2417-2423 (2018). [DOI:10.1002/cctc.201800371].
  • Wang, S. Shuai, L. Saha, B. Vlachos, D. G. Epps, T. H. “From Tree to Tape: Direct Synthesis of Pressure Sensitive Adhesives from Depolymerized Raw Lignocellulosic Biomass.” Acs Central Science, 4, 701-708 (2018). [DOI:10.1021/acscentsci.8b00140].
  • Gilkey, M. J.; Balakumar, R.; Vlachos, D. G.; Xu, B. J. “Adipic acid production catalyzed by a combination of a solid acid and an iodide salt from biomass-derived tetrahydrofuran-2,5-dicarboxylic acid.” Catalysis Science & Technology, 8, 2661-2671 (2018). [DOI:10.1039/c8cy00379c].
  • Qi, X. D.; Vattipalli, V.; Dauenhauer, P. J.; Fan, W. “Silica Nanoparticle Mass Transfer Fins for MFI Composite Materials.” Chemistry of Materials, 30, 2353-2361 (2018). [DOI:10.1021/acs.chemmater.7b05400].
  • Gupta, D.; Saha, B. “Dual acidic titania carbocatalyst for cascade reaction of sugar to etherified 1:4 fuel additives.” Catalysis Communications, 110, 46-50 (2018). [DOI:10.1016/j.catcom.2018.02.026].
  • Wan, W. M.; Jiang, Z. F.; Chen, J. G. G. “A Comparative Study of Hydrodeoxygenation of Furfural Over Fe/Pt(111) and Fe/Mo2C Surfaces.” Topics in Catalysis, 61, 439-445 (2018). [DOI:10.1007/s11244-018-0901-x].
  • Gilkey, M. J.; Brady, C.; Vlachos, D. G.; Xuo, B. J. “Characterization of Oxidation States in Metal/Metal Oxide Catalysts in Liquid-Phase Hydrodeoxygenation Reactions with a Trickle Bed Reactor.” Industrial & Engineering Chemistry Research, 57, 5591-5598 (2018). [DOI:10.1021/acs.iecr.8b00797].
  • Sharkey, B. E.; Denning, A. L.; Jentoft, F. C.; Gangadhara, R. Gopaladasu, T. V. Nicholas, K. M. “New solid oxo-rhenium and oxo-molybdenum catalysts for the deoxydehydration of glycols to olefins.” Catalysis Today, 310, 86-93 (2018). [DOI:10.1016/j.cattod.2017.05.090].
  • Vattipalli, V.; Paracha, A. M.; Hu, W. G.; Chen, H. Y.; Fan, W. “Broadening the Scope for Fluoride-Free Synthesis of Siliceous Zeolites.” Angewandte Chemie-International Edition, 57, 3607-3611 (2018). [DOI:10.1002/anie.201712684].
  • Cheng, Z. W.; Everhart, J. L.; Tsilomelekis, G.; Nikolakis, V.; Saha, B.; Vlachos, D. G. “Structural analysis of humins formed in the Bronsted acid catalyzed dehydration of fructose.” Green Chemistry, 20, 997-1006 (2018). [DOI:10.1039/c7gc03054a].
  • Lin, Z. X.; Chen, R.; Qu, Z. P.; Chen, J. G. G. “Hydrodeoxygenation of biomass-derived oxygenates over metal carbides: from model surfaces to powder catalysts.” Green Chemistry, 20, 2679-2696 (2018). [DOI:10.1039/c8gc00239h].
  • Guo, Q.; Ren, L. M.; Kumar, P.; Cybulskis, V. J.; Mkhoyan, K. A.; Davis, M. E.; Tsapatsis, M. “A Chromium Hydroxide/MIL-101(Cr) MOF Composite Catalyst and Its Use for the Selective Isomerization of Glucose to Fructose.” Angewandte Chemie-International Edition, 57, 4926-4930 (2018). [DOI:10.1002/anie.201712818].
  • Liu, S. B.; Simonetti, T.; Zheng, W. Q.; Saha, B. “Selective Hydrodeoxygenation of Vegetable Oils and Waste Cooking Oils to Green Diesel Using a Silica-Supported Ir-ReOx Bimetallic Catalyst.” Chemsuschem, 11, 1446-1454 (2018). [DOI:10.1002/cssc.201800321].
  • Mahmoud, E. “Synergistic effect of acidity and extraframework position in faujasite on renewable p-xylene production.” Royal Society Open Science, 5, 100-109 (2018). [DOI:10.1098/rsos.172471].
  • Zhang, M. L.; Guo, J. C.; Yu, Y.; Wu, Y. T.; Yun, H.; Jishkariani, D.; Chen, W. X.; Greybush, N. J.; Kubel, C.; Stein, A.; Murray, C. B.; Kagan, C. R. “3D Nanofabrication via Chemo-Mechanical Transformation of Nanocrystal/Bulk Heterostructures.” Advanced Materials, 30, 6 (2018). [DOI:10.1002/adma.201800233].
  • Saraci, E.; Wang, L.; Theopold, K. H.; Lobo, R. F. “Bioderived Muconates by Cross-Metathesis and Their Conversion into Terephthalates.” Chemsuschem, 11, 773-780 (2018). [DOI:10.1002/cssc.201701874].
  • Gupta, M.; Khan, T. S. Agarwal, M. Haider, M. A. “Understanding the Nature of Amino Acid Interactions with Pd(111) or Pd-Au Bimetallic Catalysts in the Aqueous Phase.” Langmuir, 34, 1300-1310 (2018). [DOI:10.1021/acs.langmuir.7b03271].
  • Gould, N. S.; Xu, B. J. “Quantification of acid site densities on zeolites in the presence of solvents via determination of extinction coefficients of adsorbed pyridine.” J. Catal., 358, 80-88 (2018). [DOI:10.1016/j.jcat.2017.11.016].
  • Gould, N. S.; Xu, B. J. “Catalyst characterization in the presence of solvent: development of liquid phase structure-activity relationships.” Chem. Sci., 9, 281-287 (2018). [DOI:10.1039/c7sc03728g].
  • Wang, C.; Lee, J. D.; Ji, Y. C.; Onn, T. M.; Luo, J.; Murray, C. B.; Gorte, R. J. “A Study of Tetrahydrofurfuryl Alcohol to 1,5-Pentanediol Over Pt-WOx/C.” Catal. Lett., 148, 1047-1054 (2018). [DOI:10.1007/s10562-018-2323-6].
  • Wang, C.; Luo, J.; Liao, V.; Lee, J. D.; Onn, T. M.; Murray, C. B.; Gorte, R. J. “A comparison of furfural hydrodeoxygenation over Pt-Co and Ni-Fe catalysts at high and low H-2 pressures.” Catal. Today, 302, 73-79 (2018). [DOI:10.1016/j.cattod.2017.06.042].

2017

  • Asthana, S.; Samanta, C.; Voolapalli, R. K.; Saha, B. “Direct conversion of syngas to DME: synthesis of new Cu-based hybrid catalysts using Fehling’s solution, elimination of the calcination step.” Journal of Materials Chemistry A, 5, 2649-2663 (2017). [DOI:10.1039/c6ta09038a].
  • Cho, H. J.; Ren, L. M.; Vattipalli, V.; Yeh, Y. H.; Gould, N.; Xu, B. J.; Gorte, R. J.; Lobo, R.; Dauenhauer, P. J.; Tsapatsis, M.; Fan, W. “Renewable p-Xylene from 2,5-Dimethylfuran and Ethylene Using Phosphorus-Containing Zeolite Catalysts.” ChemCatChem, 9, 398-402 (2017). [DOI:10.1002/cctc.201601294].
  • Friend, C. M.; Xu, B. J. “Heterogeneous Catalysis: A Central Science for a Sustainable Future.” Acc. Chem. Res., 50, 517-521 (2017). [DOI:10.1021/acs.accounts.6b00510].
  • Gregory, D. G.; Lu, L.; Kiely, C. J.; Snyder, M. A. “Interfacial Stabilization of Metastable TiO2 Films.” J. Phys. Chem. C, 121, 4434-4442 (2017). [DOI:10.1021/acs.jpcc.6b12943].
  • Miliordos, E.; Caratzoulas, S.; Vlachos, D. G. “A periodic-DF’T study of retro-aldol fragmentation of fuctose on MoO3.” Appl. Catal. A-Gen., 530, 75-82 (2017). [DOI:10.1016/j.apcata.2016.11.021].
  • Josephson, T. R.; Brand, S. K.; Caratzoulas, S.; Vlachos, D. G. “1,2-H- versus 1,2-C-Shift on Sn-Silsesquioxanes.” ACS Catal., 7, 25-33 (2017). [DOI:10.1021/acscatal.6b03128].
  • Koehle, M.; Saraci, E.; Dauenhauer, P.; Lobo, R. F. “Production of p-Methylstyrene and p-Divinylbenzene from Furanic Compounds.” ChemSusChem, 10, 91-98 (2017). [DOI:10.1002/cssc.201601554].
  • Paik, T.; Yun, H.; Fleury, B.; Hong, S. H.; Jo, P. S.; Wu, Y. T.; Oh, S. J.; Cargnello, M.; Yang, H.; Murray, C. B.; Kagan, C. R. “Hierarchical Materials Design by Pattern Transfer Printing of Self-Assembled Binary Nanocrystal Superlattices.” Nano Lett., 17, 1397-1394 (2017). [DOI:10.1021/acs.nanolett.6b04279].
  • Salavati-fard, T.; Caratzoulas, S.; Doren, D. J. “Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride.” Chem. Phys., 485, 118-124 (2017). [DOI:10.1016/j.chemphys.2017.01.010].
  • Salavati-Fard, T.; Caratzoulas, S.; Lobo, R. F.; Doren, D. J. “Catalysis of the Diels-Alder Reaction of Furan and Methyl Acrylate in Lewis Acidic Zeolites.” ACS Catal., 7, 2240-2246 (2017). [DOI:10.1021/acscatal.6b02682].
  • Timoshenko, J.; Keller, K. R.; Frenkel, A. I. “Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy.” J. Chem. Phys., 146, 11 (2017). [DOI:10.1063/1.4978500].
  • Sulmonetti, T. P.; Hu, B.; Ifkovits, Z.; Lee, S.; Agrawal, P. K.; Jones, C. W. “Vapor Phase Hydrogenolysis of Furanics Utilizing Reduced Cobalt Mixed Metal Oxide Catalystsz.” ChemCatChem, 9, 1815-1823 (2017). [DOI:10.1002/cctc.201700228].
  • Luo, J.; Monai, M.; Wang, C.; Lee, J. D.; Duchon, T.; Dvorak, F.; Matolin, V.; Murray, C. B.; Fornasiero, P.; Gorte, R. J. “Unraveling the surface state and composition of highly selective nanocrystalline Ni-Cu alloy catalysts for hydrodeoxygenation of HMF.” Catal. Sci. Technol., 7, 1735-1743 (2017). [DOI:10.1039/c6cy02647h].
  • Dutta, S.; Bohre, A.; Zheng, W. Q.; Jenness, G. R.; Nunez, M.; Saha, B.; Vlachos, D. G. “Solventless C-C Coupling of Low Carbon Furanics to High Carbon Fuel Precursors Using an Improved Graphene Oxide Carbocatalyst.” ACS Catal., 7, 3905-3915 (2017). [DOI:10.1021/acscatal.6b03113].
  • Wan, W. M.; Jenness, G. R.; Xiong, K.; Vlachos, D. G.; Chen, J. G. G. “Ring-Opening Reaction of Furfural and Tetrahydrofurfuryl Alcohol on Hydrogen-Predosed Iridium(111) and Cobalt/Iridium(111) Surfaces.” ChemCatChem, 9, 1701-1707 (2017). [DOI:10.1002/cctc.201601646].
  • Lin, Z. J.; Wang, J. Y.; Nikolakis, V.; Ierapetritou, M. “Process flowsheet optimization of chemicals production from biomass derived glucose solutions.” Comput. Chem. Eng., 102, 258-267 (2017). [DOI:10.1016/j.compchemeng.2016.09.012].
  • Hutchings, G. S.; Luc, W.; Lu, Q.; Zhou, Y.; Vlachos, D. G.; Jiao, F. “Nanoporous Cu-Al-Co Alloys for Selective Furfural Hydrodeoxygenation to 2-Methylfuran.” Industrial & Engineering Chemistry Research, 56, 3866-3872 (2017). [DOI:10.1021/acs.iecr.7b00316].
  • Spanjers, C. S.; Beach, C. A.; Jones, A. J.; Dauenhauer, P. J. “Increasing flame ionization detector (FID) sensitivity using post-column oxidation-methanation.” Anal. Methods, 9, 1928-1934 (2017). [DOI:10.1039/c6ay03363f].
  • Josephson, T. R.; Jenness, G. R.; Vlachos, D. G.; Caratzoulas, S. “Distribution of open sites in Sn-Beta zeolite.” Microporous Mesoporous Mater., 245, 45-50 (2017). [DOI:10.1016/j.micromeso.2017.02.065].
  • Abdelrahman, O. A.; Park, D. S.; Vinter, K. P.; Spanjers, C. S.; Ren, L.;Cho, H. J.; Vlachos, D. G.; Fan, W. “Biomass-Derived Butadiene by Dehydra-Decyclization of Tetrahydrofuran.” ACS Sustain. Chem. Eng., 5, 3732-3736 (2017). [DOI:10.1021/acssuschemeng.7b00745].
  • Bohre, A.; Gupta, D.; Alam, M. I.; Sharma, R. K.; Saha, B. “Aerobic Oxidation of Isoeugenol to Vanillin with Copper Oxide Doped Reduced Graphene Oxide.” ChemistrySelect, 2, 3129-3136 (2017). [DOI:10.1002/slct.201700415].
  • Sadula, S.; Athaley, A.; Zheng, W. Q.; Ierapetritou, M.; Saha, B. “Process Intensification for Cellulosic Biorefineries.” Chemsuschem, 10, 2566-2572 (2017). [DOI:10.1002/cssc.201700183].
  • Gregory, D. G.; Guo, Q. Y.; Lu, L.; Kiely, C. J.; Snyder, M. A. “Template-Induced Structuring and Tunable Polymorphism of Three-Dimensionally Ordered Mesoporous (3DOm) Metal Oxides.” Langmuir, 33, 6601-6610 (2017). [DOI:10.1021/acs.langmuir.7b01112].
  • Patet, R. E.; Fan, W.; Vlachos, D. G.; Caratzoulas, S. “Tandem Diels-Alder Reaction of Dimethylfuran and Ethylene and Dehydration to para-Xylene Catalyzed by Zeotypic Lewis Acids.” ChemCatChem, 9, 2523-2535 (2017). [DOI:10.1021/acs.langmuir.7b01112].
  • Patet, R. E.; Koehle, M.; Lobo, R. F.; Caratzoulas, S.; Vlachos, D. G. “General Acid-Type Catalysis in the Dehydrative Aromatization of Furans to Aromatics in H- AI -BEA, H- Fe -BEA, H- Ga -BEA, and H- B -BEA Zeolites.” J. Phys. Chem., 121, 13666-13679 (2017). [DOI:10.1021/acs.jpcc.7b02344].
  • Sabnis, S.; Tanna, V. A.; Li, C.; Zhu, J. X.; Vattipalli, V.; Nonnenmann, S. S.; Sheng, G.; Lai, Z. P.; Winter; H. H., Fan, W. “Exfoliation of two-dimensional zeolites in liquid polybutadienes.” Chem. Commun., 53, 7011-7014 (2017). [DOI:10.1039/c7cc03256k].
  • Gilkey, M. J.; Vlachos, D. G.; Xu, B. J. “Poisoning of Ru/C by homogeneous Bronsted acids in hydrodeoxygenation of 2,5-dimethylfuran via catalytic transfer hydrogenation.” Appl. Catal. A-Gen., 542, 327-335 (2017). [DOI:10.1016/j.apcata.2017.06.010].
  • Liu, S; Dutta, S.; Zheng, W.; Gould, N. S.; Cheng, Z.; Xu, B.; Saha, B.; Vlachos, D. G. “Catalytic Hydrodeoxygenation of High Carbon Furylmethanes to Renewable Jet-fuel Ranged Alkanes over a Rhenium-Modified Iridium Catalyst.” ChemSusChem, 10, 3225-3234 (2017). [DOI:10.1002/cssc.201700863].
  • Gou, J. S.; Wang, Z. P.; Li, C.; Qi, X. D.; Vattipalli, V.; Cheng, Y. T.; Huber, G.; Conner, W. C.; Dauenhauer, P. J.; Mountziaris, T. J.; Fan, W. “The effects of ZSM-5 mesoporosity and morphology on the catalytic fast pyrolysis of furan.” Green Chem., 19, 3549-3557 (2017). [DOI:10.1039/c7gc01395g].
  • Shuai, L.; Saha, B. “Towards high-yield lignin monomer production.” Green Chem., 19, 3752-3758 (2017). [DOI:10.1039/c7gc01676j].
  • Sadula, S.; Oesterling, O.; Nardone, A.; Dinkelacker, B.; Saha, B. “One-pot integrated processing of biopolymers to furfurals in molten salt hydrate: understanding synergy in acidity.” Green Chem., 19, 3888-3898 (2017). [DOI:10.1039/c7gc01709j].
  • Gupta, D.; Saha, B. “Carbon nanosphere supported Ru catalyst for the synthesis of renewable herbicide and chemicals.” Catal. Commun., 100, 206-209 (2017). [DOI:10.1016/j.catcom.2017.07.005].
  • Farzaneh, A.; DeJaco, R. F.; Ohlin, L.; Holmgren, A.; Siepmann, J. I.; Grahn, M. “Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films.” Langmuir, 33, 8420-8427 (2017). [DOI:10.1021/acs.langmuir.7b02097].
  • Zheng, W. Q.; Wang, L.; Deng, F.; Giles, S. A.; Prasad, A. K.; Advani, S. G.; Yan, Y. S.; Vlachos, D. G. “Durable and self-hydrating tungsten carbide-based composite polymer electrolyte membrane fuel cells.” Nat.Commun., 8, 8 (2017). [DOI:10.1038/s41467-017-00507-6].
  • Dutta, S.; Saha, B. “Hydrodeoxygenation of Furylmethane Oxygenates to Jet and Diesel Range Fuels: Probing the Reaction Network with Supported Palladium Catalyst and Hafnium Triflate Promoter.” ACS Catal., 7, 5491-5499 (2017). [DOI:10.1021/acscatal.7b00986].
  • Jalid, F.; Khan, T. S.; Mir, F. Q., Haider, M. A. “Understanding trends in hydrodeoxygenation reactivity of metal and bimetallic alloy catalysts from ethanol reaction on stepped surface.” J. Catal., 353, 265-273 (2017). [DOI:10.1016/j.jcat.2017.07.018].
  • Jiang, Z. F.; Wan, W. M.; Lin, Z. X.; Xie, J. M.; Chen, J. G. G. “Understanding the Role of M/Pt(111) (M = Fe, Co, Ni, Cu) Bimetallic Surfaces for Selective Hydrodeoxygenation of Furfural.” ACS Catal., 7, 5758-5765 (2017). [DOI:10.1021/acscatal.7b01682].
  • Abdelrahman, O. A.; Vinter, K. P.; Ren, L. M.; Xu, D. D.; Gorte, R. J.; Tsapatsis, M.; Dauenhauer, P. J. “Simple quantification of zeolite acid site density by reactive gas chromatography.” Catal.Sci.Technol., 7, 3831-3841 (2017). [DOI:10.1039/c7cy01068k].
  • Sulmonetti, T. P.; Hu, B.; Lee, S.; Agrawal, P. K.; Jones, C. W. “Reduced Cu-Co-Al Mixed Metal Oxides for the Ring-Opening of Furfuryl Alcohol to Produce Renewable Diols.” ACS Sustain. Chem. Eng., 5, 8959-8969 (2017). [DOI:10.1021/acssuschemeng.7b01769].
  • Jishkariani, D.; Lee, J. D.; Yun, H.; Paik, T.; Kikkawa, J. M.; Kagan, C. R.; Donnio, B.; Murray, C. B. “The dendritic effect and magnetic permeability in dendron coated nickel and manganese zinc ferrite nanoparticles.” Nanoscale, 9, 13922-13928 (2017). [DOI:10.1039/c7nr05769e].
  • Gilkey, M. J.; Mironenko, A. V.; Vlachos, D. G.; Xu, B. J. “Adipic Acid Production via Metal-Free Selective Hydrogenolysis of Biomass-Derived Tetrahydrofuran-2,5-Dicarboxylic Acid.” ACS Catal., 7, 6619-6634 (2017). [DOI:10.1021/acscatal.7b01753].
  • Nguyen, H.; Xiao, N.; Daniels, S.; Marcella, N.; Timoshenko, J.; Frenkel, A.; Vlachos, D. G. “Role of Lewis and Bronsted Acidity in Metal Chloride Catalysis in Organic Media: Reductive Etherification of Furanics.” ACS Catal., 7, 7363-7370 (2017). [DOI:10.1021/acscatal.7b02348].
  • Beach, C. A.; Joseph, K. E.; Dauenhauer, P. J.; Spanjers, C. S.; Jones, A. J.; Mountziaris, T. J. “Complete Carbon Analysis of Sulfur-Containing Mixtures Using Postcolumn Reaction and Flame Ionization Detection.” Aiche J., 63, 5438-5444 (2017). [DOI:10.1002/aic.15888].
  • Fu, J. Y.; Vasiliadou, E. S.; Goulas, K. A.; Saha, B.; Vlachos, D. G. “Selective hydrodeoxygenation of tartaric acid to succinic acid.” Catal. Sci. Technol., 7, 4944-4954 (2017). [DOI:10.1039/c7cy01374d].
  • Patet, R. E.; Caratzoulas, S.; Vlachos, D. G. “Tandem Aromatization of Oxygenated Furans by Framework Zinc In Zeolites.” J. Phys. Chem. C, 121, 22179-22186 (2017). [DOI:10.1021/acs.jpcc.7b07402].
  • Lansford, J. L.; Mironenko, A. V.; Vlachos, D. G. “Scaling relationships and theory for vibrational frequencies of adsorbates on transition metal surfaces.” Nat. Commun., 8, 9 (2017). [DOI:10.1038/s41467-017-01983-6].
  • Li, S.; Josephson, T.; Vlachos, D. G.; Caratzoulas, S. “The origin of selectivity in the conversion of glucose to fructose and mannose in Sn-BEA and Na-exchanged Sn-BEA zeolites.” J. Catal., 355, 11-16 (2017). [DOI:10.1016/j.jcat.2017.09.001].
  • H. Nguyen, R. F. DeJaco, N. Mittal, J. I. Siepmann, M. Tsapatsis, M. A. Snyder, W. Fan, B. Saha, and D. G. Vlachos “A Review of Biorefinery Separations for Bioproduct Production via Thermocatalytic Processing.” Annual Review of Chemical and Biomolecular Engineering, 8, 115-137 (2017). [DOI:10.1146/annurev-chembioeng-060816-101303].
  • Vasiliadou, E. S. Gould, N. S. Lobo, R. F. “Zeolite-Catalyzed Formaldehyde-Propylene Prins Condensation.” ChemCatChem, 9, 4417-4425 (2017). [DOI:10.1002/cctc.201701315].
  • Zhang, M. L.; Magagnosc, D. J.; Liberal, I.; Yu, Y.; Yun, H.; Yang, H. R.; Wu, Y. T.; Guo, J. C.; Chen, W. X.; Shin, Y. J.; Stein, A.; Kikkawa, J. M.; Engheta, N.; Gianola, D. S.; Murray, C. B.; Kagan, C. R. “High-strength magnetically switchable plasmonic nanorods assembled from a binary nanocrystal mixture.” Nat. Nanotechnol., 12, 228-232 (2017). [DOI:10.1038/nnano.2016.235].
  • Mahmoud, E. “Glucose Conversion to Furans in Alcohols Catalyzed by Lewis Acidic Beta Zeolites and Bronsted Acidic Resins.” ChemistrySelect, 2, 10336-10339 (2017). [DOI:10.1002/slct.201701815].

2016

  • Green, S. K.; Patet, R. E.; Nikbin, N.; Williams, C. L.; Chang, C. C.; Yu, J. Y.; Gorte, R. J.; Caratzoulas, S.; Fan, W.; Vlachos, D. G.; Dauenhauer, P. J. “Diels-Alder Cycloaddition of 2-methylfuran and Ethylene for Renewable Toluene.” Appl. Catal. B-Environ., 180, 487–496 (2016). [DOI:10.1016/j.apcatb.2015.06.044].
  • Zhuang, Z. B.; Giles, S. A.; Zheng, J.; Jenness, G. R.; Caratzoulas, S.; Vlachos, D. G.; Yan, Y. S. “Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte.” Nat. Commun., 7, 10141 (2016). [DOI:10.1038/ncomms10141].
  • Zhang, Y. W.; Yu, J. Y.; Yeh, Y. H.; Gorte, R. J.; Rangarajan, S.; Mavrikakis, M. “An Adsorption Study of CH4 on ZSM-5, MOR, and ZSM-12 Zeolites.” J. Phys. Chem. C, 119, 28970-28978 (2016). [DOI:10.1021/acs.jpcc.5b09571].
  • Williams, C. L.; Vinter, K. P.; Chang, C. C.; Xiong, R. C.; Green, S. K.; Sandler, S. I.; Vlachos, D. G.; Fan, W.; Dauenhauer, P. J. “Kinetic regimes in the tandem reactions of H-BEA catalyzed formation of p-xylene from dimethylfuran.” Catal. Sci. Technol., 6, 178-187 (2016). [DOI:10.1039/c5cy01320h].
  • Willaims, C. L.; Vinter, K. P.; Patet, R. E.; Change, C. C.; Nikbin, N.; Feng, S. T.; Wiatrowski, M. R.; Caratzoulas, S.; Fan, W.; Vlachos, D. G.; Dauenhauer, P. J. “Inhibition of Xylene Isomerization in the Production of Renewable Aromatic Chemicals from Biomass-Derived Furans.” ACS Catal., 6, 2076-2088 (2016). [DOI:10.1021/acscatal.5b02329].
  • Swift, T. D.; Nguyen, H.; Erdman, Z.; Kruger, J. S.; Nikolakis, V.; Vlachos, D. G. “Tandem Lewis acid/Bronsted acid-catalyzed conversion of carbohydrates to 5-hydroxymethylfurfural using zeolite beta.” J. Catal., 333, 149-161 (2016). [DOI:10.1016/j.jcat.2015.10.009].
  • Sutton, J. E.; Guo, W.; Katsoulakis, M. A.; Vlachos, D. G. “Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling.” Nat. Chem., 8, 331-337 (2016). [DOI:10.1038/nchem.2454].
  • Rieger, K. A.; Cho, H. J.; Yeung, H. F.; Fan, W.; Schiffman, J. D. “Antimicrobial Activity of Silver Ions Released from Zeolites Immobilized on Cellulose Nanofiber Mats.” ACS Appl. Mater. Interfaces, 8, 3032-3040 (2016). [DOI:10.1021/acsami.5b10130].
  • Orazov, M.; Davis, M. E. “Catalysis by framework zinc in silica-based molecular sieves.” Chem. Sci., 7, 2264-2274 (2016). [DOI:10.1039/c5sc03889h].
  • Nguyen, H.; Nikolakis, V.; Vlachos, D. G. “Mechanistic Insights into Lewis Acid Metal Salt-Catalyzed Glucose Chemistry in Aqueous Solution.” ACS Catal., 6, 1497-1504 (2016). [DOI:10.1021/acscatal.5b02698].
  • Malonzo, C. D.; Shaker, S. M.; Ren, L. M.; Prinslow, S. D.; Platero-Prats, A. E.; Gallington, L. C.; Borycz, J.; Thompson, A. B.; Wang, T. C.; Farha, O. K.; Hupp, J. T.; Lu, C. C.; Chapman, K. W.; Myers, J. C.; Penn, R. L.; Gagliardi, L.; Tsapatsis, M.; Stein, A. “Thermal Stabilization of Metal-Organic Framework-Derived Single Site Catalytic Clusters through Nanocasting.” J. Am. Chem. Soc., 138, 2739-2748 (2016). [DOI:10.1021/jacs.5b12688].
  • Luo, J., Monai, M., Yun, H., Arroyo-Ramirez, L., Wang, C., Murray, C. B., Fornasiero, P.,Gorte, R. J. “The H-2 Pressure Dependence of Hydrodeoxygenation Selectivities for Furfural Over Pt/C Catalysts.” Catalysis Letters, 146, 711-717 (2016). [DOI:10.1007/s10562-016-1705-x].
  • Guo, W.; Vlachos, D. G. “Patched Bimetallic Surfaces are Active Catalysts for Ammonia Decomposition.” Nat. Commun., 6, 8619 (2016). [DOI:10.1038/ncomms9619].
  • Gilkey, M. J.; Xu, B. J. “Heterogeneous Catalytic Transfer Hydrogenation as an Effective Pathway in Biomass Upgrading.” ACS Catal., 6, 1420-1436 (2016). [DOI:10.1021/acscatal.5b02171].
  • DeJaco, R. F.; Bai, P.; Tsapatsis, M.; Siepmann, J. I. “Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study.” Langmuir, 32, 2093-2101 (2016). [DOI:10.1021/acs.langmuir.5b04483].
  • Chang, C. C.; Cho, H. J.; Yu, J. Y.; Gorte, R. J.; Gulbinski, J.; Dauenhauer, P.; Fan, W. “Lewis acid zeolites for tandem Diels-Alder cycloaddition and dehydration of biomass-derived dimethylfuran and ethylene to renewable p-xylene.” Green Chem., 18, 1368-1376 (2016). [DOI:10.1039/c5gc02164b].
  • Brand, S. K.; Labinger, J. A.; Davis, M. E. “Tin Silsesquioxanes as Models for the “Open” Site in Tin-Containing Zeolite Beta.” ChemCatChem, 8, 121-124 (2016). [DOI:10.1002/cctc.201501067].
  • Beach, C. A.; Krumm, C.; Spanjers, C. S.; Maduskar, S.; Jones, A. J.; Dauenhauer, P. J. “Quantitative carbon detector for enhanced detection of molecules in foods, pharmaceuticals, cosmetics, flavors, and fuels.” Analyst, 141, 1627-1632 (2016). [DOI:10.1039/c5an02552d].
  • Asthana, S.; Samanta, C.; Bhaumik, A.; Banerjee, B.; Voolapalli, R. K.; Saha, B. “Direct synthesis of dimethyl ether from syngas over Cu-based catalysts: Enhanced selectivity in the presence of MgO.” J. Catal., 334, 89-101 (2016). [DOI:10.1016/j.jcat.2015.10.020].
  • Krumm, C.; Maduskar, S.; Paulsen, A. D.; Anderson, A. D.; Barberio, N. L.; Damen, J. N.; Beach, C. A.; Kumar, S.; Dauenhauer, P. J. “Micro-ratcheted surfaces for a heat engine biomass conveyor.” Energy & Environmetal Science, 9, 1645-1649 (2016). [DOI:10.1039/c6ee00519e].
  • Koehle, M., Lobo, R. F. “Lewis acidic zeolite Beta catalyst for the Meerwein-Ponndorf-Verley reduction of furfural.” Catal. Sci. Technol., 6, 3018-3026 (2016). [DOI:10.1039/c5cy01501d].
  • Tsilomelekis, G., Orella, M. J., Lin, Z. X., Cheng, Z. W., Zheng, W. Q., Nikolakis, V., Vlachos, D. G. “Molecular structure, morphology and growth mechanisms and rates of 5-hydroxymethyl furfural (HMF) derived humins.” Green Chem., 18, 1983-1993 (2016). [DOI:10.1039/c5gc01938a].
  • Ren, L. M.; Guo, Q.; Orazov, M.; Xu, D. D.; Politi, D.; Kumar, P.; Alhassan, S. M.; Mkhoyan, K. A.; Sidiras, D.; Davis, M. E.; Tsapatsis, M. “Pillared Sn-MWW Prepared by a Solid-State-Exchange Method and its Use as a Lewis Acid Catalyst.” ChemCatChem, 8, 1274-1278 (2016). [DOI:10.1002/cctc.201600120].
  • Fu, J.; Yang, X. F.; Menning, C. A.; Chen, J. G. G.; Koel, B. E. “Composition, structure and stability of surfaces formed by Ni deposition on Pd(111).” Surf. Science, 646, 56-64 (2016). [DOI:10.1016/j.susc.2015.05.026].
  • Yu, J. Y.; Luo, J.; Zhang, Y. W.; Cao, J. J.; Chang, C. C.; Gorte, R. J.; Fan, W. “An examination of alkali-exchanged BEA zeolites as possible Lewis-acid catalysts.” Microporous Mesoporous Mater., 225, 472-481 (2016). [DOI:10.1016/j.micromeso.2016.01.039].
  • Sulmonetti, T. P.; Pang, S. H.; Claure, M. T.; Lee, S. B.; Cullen, D. A.; Agrawal, P. K.; Jones, C. W. “Vapor phase hydrogenation of furfural over nickel mixed metal oxide catalysts derived from layered double hydroxides.” Appl. Catal. A-Gen., 517, 187-195 (2016). [DOI:10.1016/j.apcata.2016.03.005].
  • O’Brien, C. P.; Jenness, G. R.; Dong, H.; Vlachos, D. G.; Lee, I. C. “Deactivation of Pt/Al2O3 during propane oxidation at low temperatures: Kinetic regimes and platinum oxide formation.” J. Catal., 337, 122-132 (2016). [DOI:10.1016/j.jcat.2016.02.012].
  • Sutton, J. E.; Vlachos, D. G. “Effect of errors in linear scaling relations and Bronsted-Evans-Polanyi relations on activity and selectivity maps.” J. Catal., 338, 273-283 (2016). [DOI:10.1016/j.jcat.2016.03.013].
  • Mironenko, A. V.; Vlachos, D. G. “Conjugation-Driven “Reverse Mars-van Krevelen”-Type Radical Mechanism for Low-Temperature C-O Bond Activation.” J. Am. Chem. Soc., 138, 8104-8113 (2016). [DOI:10.1021/jacs.6b02871].
  • Luo, J.; Yun, H.; Mironenko, A. V.; Goulas, K.; Lee, J. D.; Monai, M.; Wang, C.; Vorotnikov, V.; Murray, C. B.; Vlachos, D. G.; Fornasiero, P.; Gorte, R. J. “Mechanisms for High Selectivity in the Hydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals.” ACS Catal., 6, 4095-4104 (2016). [DOI:10.1021/acscatal.6b00750].
  • Yu, J. Y.; Zhu, S. Y.; Dauenhauer, P. J.; Cho, H. J.; Fan, W.; Gorte, R. J. “Adsorption and reaction properties of SnBEA, ZrBEA and H-BEA for the formation of p-xylene from DMF and ethylene.” Catal. Sci. Technol., 6, 5729-5736 (2016). [DOI:10.1039/c6cy00501b].
  • Bai, P.; Haldoupis, E.; Dauenhauer, P. J.; Tsapatsis, M.; Siepmann, J. I. “Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets.” ACS Nano, 10, 7612-7618 (2016). [DOI:10.1021/acsnano.6b02856].
  • Li, C.; Cho, H. J.; Wang, Z. P.; Gou, J. S.; Ren, Y. Q.; Xi, H. X.; Fan, W. “Effects of the Framework and Mesoporosity on the Catalytic Activity of Hierarchical Zeolite Catalysts in Benzyl Alcohol Conversion.” ChemCatChem, 8, 2406-2414 (2016). [DOI:10.1002/cctc.201600322].
  • Li, X. D.; Wan, W. M.; Kattel, S.; Chen, J. G. G.; Wang, T. F. “Selective hydrogenation of biomass-derived 2(5H)-furanone over Pt-Ni and Pt-Co bimetallic catalysts: From model surfaces to supported catalysts.” J. Catal., 344, 148-156 (2016). [DOI:10.1016/j.jcat.2016.09.027].
  • Luo, J.; Lee, J. D.; Yun, H.; Wang, C.; Monai, M.; Murray, C. B.; Fornasiero, P.; Gorte, R. J. “Base metal-Pt alloys: A general route to high selectivity and stability in the production of biofuels from HMF.” Appl. Catal. B-Environ, 199, 439-446 (2016). [DOI:10.1016/j.apcatb.2016.06.051].
  • Park, D. S.; Joseph, K. E.; Koehle, M.; Krumm, C.; Ren, L. M.; Damen, J. N.; Shete, M. H.; Lee, H. S.; Zuo, X. B.; Lee, B.; Fan, W.; Vlachos, D. G.; Lobo, R. F.; Tsapatsis, M.; Dauenhauer, P. J. “Tunable Oleo-Furan Surfactants by Acylation of Renewable Furans.” ACS Central Sci., 2, 820-824 (2016). [DOI:10.1021/acscentsci.6b00208].
  • Alam, M. I.; Gupta, S.; Bohre, A.; Ahmad, E.; Khan, T. S.; Saha, B.; Haideer, M. A. “Development of 6-amyl-α-pyrone as a potential biomass-derived platform molecule.” Green Chem., 18, 6431-6435 (2016). [DOI:10.1039/C6GC02528E].
  • Brand, S. K.; Josephson, T. R.; Labinger, J. A.; Caratzoulas, S.; Vlachos, D. G.; Davis, M. E. “Methyl-ligated tin silsesquioxane catalyzed reactions of glucose.” J. Catal., 341, 62-71 (2016). [DOI:10.1016/j.jcat.2016.06.013].
  • De, S.; Duttab, S.; Saha, B. “Critical design of heterogeneous catalysts for biomass valorization: current thrust and emerging prospects.” Catal. Sci. Technol., 6, 7364-7385 (2016). [DOI:10.1039/c6cy01370h].
  • Dornath, P.; Ruzycky, S.; Pang, S.; He, L. L.; Dauenhauer, P.; Fan, W. “Adsorption-enhanced hydrolysis of glucan oligomers into glucose over sulfonated three-dimensionally ordered mesoporous carbon catalysts.” Green Chem., 18, 6637-6647 (2016). [DOI:10.1039/c6gc02221a].
  • Gilkey, M. J.; Mironenko, A. V.; Yang, L.; Vlachos, D. G.; Xu, B. J. “Insights into the Ring-Opening of Biomass-Derived Furanics over Carbon-Supported Ruthenium.” Chemsuschem, 9, 3113-3121 (2016). [DOI:10.1002/cssc.201600681].
  • GouldN. S.; Xu, B. J. “Effect of liquid water on acid sites of NaY: An in situ liquid phase spectroscopic study.” J. Catal., 342, 193-202 (2016). [DOI:10.1016/j.jcat.2016.08.008].
  • Gupta, D.; Kundu, S.; Saha, B. “Efficient dual acidic carbo-catalyst for one-pot conversion of carbohydrates to levulinic acid.” RSC Adv., 6, 100417-100426 (2016). [DOI:10.1039/c6ra18513d].
  • Jenness, G. R.; Wan, W. M.; Chen, J. G. G.; Vlachos, D. G. “Reaction Pathways and Intermediates in Selective Ring Opening of Biomass-Derived Heterocyclic Compounds by Iridium.” ACS Catal., 6, 7002-7009 (2016). [DOI:10.1021/acscatal.6b01310].
  • Lee, J.; Saha, B.; Vlachos, D. G. “Pt catalysts for efficient aerobic oxidation of glucose to glucaric acid in water.” Green Chem., 18, 3815-3822 (2016). [DOI:10.1039/c6gc00460a].
  • Li, C.; Cho, H. J.; Wang, Z. P.; Gou, J. S.; Ren, Y. Q.; Xi, H. X.; Fan, W. “Effects of the Framework and Mesoporosity on the Catalytic Activity of Hierarchical Zeolite Catalysts in Benzyl Alcohol Conversion.” ChemCatChem, 8, 2406-2414 (2016). [DOI:10.1002/cctc.201600322].
  • Li, X. D.; Wan, W. M.; Kattel, S.; Chen, J. G. G.; Wang, T. F. “Selective hydrogenation of biomass-derived 2(5H)-furanone over Pt-Ni and Pt-Co bimetallic catalysts: From model surfaces to supported catalysts.” J. Catal., 344, 148-156 (2016). [DOI:10.1016/j.jcat.2016.09.027].
  • Patet, R. E.; Caratzoulas, S.; Vlachos, D. G. “Adsorption in zeolites using mechanically embedded ONIOM clusters.” PCCP, 18, 26094-26106 (2016). [DOI:10.1039/c6cp03266d].
  • Zhang, H.; Xiao, Q.; Guo, X. H.; Li, N. J.; Kumar, P.; Rangnekar, N.; Jeon, M. Y.; Al-Thabaiti, S.; Narasimharao, K.; Basahel, S. N.; Topuz, B.; Onorato, F. J.; Macosko, C. W.; Mkhoyan. K. A.; Tsapatsis, M. ““Open-Pore Two-Dimensional MFI Zeolite Nanosheets for the Fabrication of Hydrocarbon-Isomer-Selective Membranes on Porous Polymer Supports.” Angew. Chem. Int. Ed., 55, 7184-7187 (2016). [DOI:10.1002/anie.201601135].

2015

  • Sutton, J. E.; Vlachos, D. G. “Building Large Microkinetic Models with First-principles’ Accuracy at Reduced Computational Cost.” Chem. Eng. Sci., 121, 190-199 (2015). [DOI:10.1016/j.ces.2014.09.011].
  • Maduskar, S.; Teixeira, A. R.; Paulsen, A. D.; Krumm, C.; Mountziaris, T. J.; Fan, W.; Dauenhauer, P. J. “Quantitative Carbon Detector (QCD) for Calibration-free, High-resolution Characterization of Complex Mixtures.” Lab Chip, 15, 440-447 (2015). [DOI:10.1039/c4lc01180e].
  • Wang, Z. P.; Li, C.; Cho, H. J.; Kung, S. C.; Snyder, M. A.; Fan, W. “Direct, Single-step Synthesis of Hierarchical Zeolites Without Secondary Templating.” J. Mater. Chem. A, 3, 1298-1305 (2015). [DOI:10.1039/c4ta05031b].
  • Christiansen, M. A.; Mpourmpakis, G.; Vlachos, D. G. “DFT-driven Multi-site Microkinetic Modeling of Ethanol Conversion to Ethylene and Diethyl Ether on γ-Al2O3(111).” J. Catal., 323, 121-131 (2015). [DOI:10.1016/j.jcat.2014.12.024].
  • Dornath, P.; Cho, H. J.; Paulsen, A. D.; Dauenhauer, P. J.; Fan, W. “Efficient Mechano-catalytic Depolymerization of Crystalline Cellulose by Formation of Branched Glucan Chains.” Green Chem., 17, 769-775 (2015). [DOI:10.1039/c4gc02187h].
  • Korobko, R.; Lerner, A.; Li, Y. Y.; Wachtel, E.; Frenkel, A. I.; Lubomirsky, I. “In-situ Extended X-ray Absorption Fine Structure Study of Electrostriction in Gd Doped Ceria.” Appl. Phys. Lett., 106, 5 (2015). [DOI:10.1063/1.4906857].
  • Lin, Z.; Nikolakis, V.; Ierapetritou, M. “Life Cycle Assessment of Biobased p-Xylene Production.” Ind. Eng. Chem. Res., 54, 2366-2378 (2015). [DOI:10.1021/ie5037287].
  • Luo, J.; Arroyo-Ramirez, L.; Gorte, R. J.; Tzoulaki, D.; Vlachos, D. G. “Hydrodeoxygenation of HMF Over Pt/C in a Continuous Flow Reactor.” AIChE J., 61, 590-597 (2015). [DOI:10.1002/aic.14660].
  • Myint, M.; Chen, J. G. “Understanding the Role of Metal-modified Mo(110) Bimetallic Surfaces for C-O/C=O and C-C Bond Scission in C3 Oxygenates.” ACS Catal., 5, 256-263 (2015). [DOI:10.1021/cs5012734].
  • Wang, S. G.; Vorotnikov, V.; Vlachos, D. G. “Coverage-induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111).” ACS Catal., 5, 104-112 (2015). [DOI:10.1021/cs5015145].
  • Xiong, R. C.; Miller, J.; Leon, M.; Nikolakis, V.; Sandler, S. I. “Evaluation of COSMO-SAC Method for the Prediction of the Alcohol-Water Partition Coefficients of the Compounds Encountered in Aqueous Phase Fructose Dehydration.” Chem. Eng. Sci., 126, 169-176 (2015). [DOI:10.1016/j.ces.2014.12.014].
  • Courtney, T. D.; Chang, C.-C.; Gorte, R. J.; Lobo, R. F.; Fan, W.; Nikolakis, V. “Effect of Water Treatment on Sn-BEA Zeolite: Origin of 960 cm−1 FTIR Peak.” Microporous Mesoporous Mater., 210, 69-76 (2015). [DOI:10.1016/j.micromeso.2015.02.012].
  • Xiong, K.; Yu, W.; Vlachos, D. G.; Chen, J. G. “Reaction Pathways of Biomass-Derived Oxygenates over Metals and Carbides: From Model Surfaces to Supported Catalysts.” ChemCatChem, 7, 1402-1421 (2015). [DOI:10.1002/cctc.201403067].
  • Yang, L.; Tsilomelekis, G.; Caratzoulas, S.; Vlachos, D. G. “Mechanism of Brønsted Acid-Catalyzed Glucose Dehydration.” ChemSusChem, 8, 1334-1341 (2015). [DOI:10.1002/cssc.201403264].
  • Deng, W.; Kennedy, J. R.; Tsilomelekis, G.; Zheng, W.; Nikolakis, V. “Cellulose Hydrolysis in Acidified LiBr Molten Salt Hydrate (MSH) Media.” Ind. Eng. Chem. Res., 54, 5226–5236 (2015). [DOI:10.1021/acs.iecr.5b00757].
  • Kumar, P.; Agrawal, K. V.; Tsapatsis, M.; Mkhoyan, K. A. “Quantification of Thickness and Wrinkling of Exfoliated 2-Dimensional Zeolite Nanosheets.” Nat. Commun, 6, Article 7128 (2015). [DOI:10.1038/ncomms8128q].
  • Vorotnikov, V.; Vlachos, D. G. “Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics.” J. Phys. Chem. C, 119, 10417-10426 (2015). [DOI:10.1021/acs.jpcc.5b01696].
  • Jenness, G. R.; Vlachos, D. G. “DFT Study of the Conversion of Furfuryl Alcohol to 2-Methylfuran on RuO2 (110).” J. Phys. Chem. C, 119, 5938-5945 (2015). [DOI:10.1021/jp5109015].
  • Mironenko, A. V.; Gilkey, M. J.; Panagiotopoulou, P.; Facas, G.; Vlachos, D. G.; Xu, B. “Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts,.” J. Phys. Chem. C, 119, 6075-6085 (2015). [DOI:10.1021/jp512649b].
  • Patet, R. E.; Nikbin, N.; Williams, C. L.; Green, S. K.; Chang, C.-C.; Fan, W.; Caratzoulas, S.; Dauenhauer, P. J.; Vlachos, D. G. “Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products.” ACS Catal., 5, 2367-2375 (2015). [DOI:10.1021/cs5020783].
  • Xie, J.; Yao, X. H.; Cheng, Q. M.; Madden, I. P.; Dornath, P.; Chang, C.-C.; Fan, W. and Wang, D. W. “Three Dimensionally Ordered Mesoporous Carbon as a Stable, High-Performance Li-O2 Battery Cathode.” Angew. Chem. Int. Ed., 54, 4299-4303 (2015). [DOI:10.1002/anie.201410786].
  • Agrawal, K. V.; Topuz, B.; Pham, T. C. T.; Nguyen, T. H.; Sauer, N.; Rangnekar, N.; Zhang, H.; Narasimharao, K.; Basahel, S. N.; Francis, L. F.; Macosko, C. W.; Al-Thabaiti, S.; Tsapatsis, M.; Yoon, K. B. “Oriented MFI Membranes by Gel-Less Secondary Growth of Sub-100 nm MFI-Nanosheet Seed Layers.” Adv. Mater., 27, 3243-3249 (2015). [DOI:10.1002/adma.201405893].
  • Chang, C. C.; Cho, H. J.; Wang, Z. P.; Wang, X. T.; Fan, W. “Fluoride-Free Synthesis of a Sn-BEA Catalyst by Dry Gel Conversion.” Green Chem., 17, 2943-2951 (2015). [DOI:10.1039/c4gc02457e].
  • Hwang, S. J.; Gounder, R.; Bhawe, Y.; Orazov, M.; Bermejo-Deval, R.; Davis, M. E. “Solid State NMR Characterization of Sn-Beta Zeolites that Catalyze Glucose Isomerization and Epimerization.” Top. Catal., 58, 435-440 (2015). [DOI:10.1007/s11244-015-0388-7].
  • Murphy, B.; Davis, M. E.; Xu, B. J. “The Effect of Adsorbed Molecule Gas-Phase Deprotonation Enthalpy on Ion Exchange in Sodium Exchanged Zeolites: An In Situ FTIR Investigation.” Top. Catal., 58, 393-404 (2015). [DOI:10.1007/s11244-015-0383-z].
  • Panagiotopoulou, P.; Martin, N.; Vlachos, D. G. “Liquid-Phase Catalytic Transfer Hydrogenation of Furfural over Homogeneous Lewis Acid-Ru/C Catalysts.” ChemSusChem, 8, 2046-2054 (2015). [DOI:10.1002/cssc.201500212].
  • Sutton, J. E.; Vlachos, D. G. “Ethanol Activation on Closed-Packed Surfaces.” Ind. Eng. Chem. Res., 54, 4213-4225 (2015). [DOI:10.1021/ie5043374].
  • Swindlehurst, G. R.; Kumar, P.; Xu, D. D.; Alhassan, S. M.; Mkhoyan, K. A.; Tsapatsis, M. “Nucleation, Growth, and Robust Synthesis of SPP Zeolite: Effect of Ethanol, Sodium, and Potassium.” Top. Catal., 58, 545-558 (2015). [DOI:10.1007/s11244-015-0396-7].
  • Gilkey, M. J.; Panagiotopoulou, P.; Mironenko, A. V.; Jenness, G. R.; Vlachos, D. G.; Xu, B. “Mechanistic Insights into Metal Lewis Acid-Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran.” ACS Catal., 5, 3988–3994 (2015). [DOI:10.1021/acscatal.5b00586].
  • Auerbach, S. M.; Fan, W.; Monson, P. A. “Modelling the Assembly of Nanoporous Silica Materials.” Int. Rev. Phys. Chem., 34, 35-70 (2015). [DOI:10.1080/0144235x.2014.988038].
  • Davis, M. E. “Heterogeneous Catalysis for the Conversion of Sugars into Polymers.” Top. Catal., 58, 405-409 (2015). [DOI:10.1007/s11244-015-0386-9].
  • Teixeira, A. R.; Qi, X. D.; Conner, W. C.; Mountziaris, T. J.; Fan, W.; Dauenhauer, P. J. “2D Surface Structures in Small Zeolite MFI Crystals.” Chem. Mat., 27, 4650-4660 (2015). [DOI:10.1021/acs.chemmater.5b01046].
  • Teixeira, A. R.; Krumm, C.; Vinter, K. P.; Paulsen, A. D.; Zhu, C.; Maduskar, S.; Joseph, K. E.; Greco, K.; Stelatto, M.; Davis, E.; Vincent, B.; Hermann, R.; Suszynski, W.; Schmidt, L. D.; Fan, W.; Rothstein, J. P.; Dauenhauer, P. J. “Reactive Liftoff of Crystalline Cellulose Particles.” Sci. Rep., 5, Article Number 11238 (2015). [DOI:10.1038/srep11238].
  • Ren, L. M.; Guo, Q.; Kumar, P.; Orazov, M.; Xu, D. D.; Alhassan, S. M.; Mkhoyan, K. A.; Davis, M. E.; Tsapatsis, M. “Self-Pillared, Single-Unit-Cell Sn-MFI Zeolite Nanosheets and Their Use for Glucose and Lactose Isomerization.” Angew. Chem.-Int. Edit., 54, 10848-10851 (2015). [DOI:10.1002/anie.201505334].
  • Christianson, J. R.; Caratzoulas, S.; Vlachos, D. G. “Computational Insight into the Effect of Sn-Beta Na Exchange and Solvent on Glucose Isomerization and Epimerization.” ACS Catal., 5, 5256-5263 (2015). [DOI:10.1021/acscatal.5b01258].
  • Yu, W. T.; Chen, J. G. “Reaction Pathways of Model Compounds of Biomass-derived Oxygenates on Fe/Ni Bimetallic Surfaces.” Surf. Sci., 640, 159-164 (2015). [DOI:10.1016/j.susc.2015.01.009].
  • Orazov, M.; Davis, M. E. “Tandem Catalysis for the Production of Alkyl Lactates from Ketohexoses at Moderate Temperatures.” Proc. Natl. Acad. Sci., 112, 11777-11782 (2015). [DOI:10.1073/pnas.1516466112].
  • Swift, T. D.; Nguyen, H.; Anderko, A.; Nikolakis, V.; Vlachos, D. G. “Tandem Lewis/Bronsted Homogeneous Acid Catalysis: Conversion of Glucose to 5-hydoxymethylfurfural in an Aqueous Chromium(III) Chloride and Hydrochloric Acid Solution.” Green Chem., 17, 4725-4735 (2015). [DOI:10.1039/c5gc01257k].
  • Salavati-Fard, T.; Caratzoulas, S.; Doren, D. J. “DFT Study of Solvent Effects in Acid-Catalyzed Diels-Alder Cycloadditions of 2,5-Dimethylfuran and Maleic Anhydride.” J. Phys. Chem. A, 119, 9834-9843 (2015). [DOI:10.1021/acs.jpca.5b05060].
  • Mahmoud, E.; Yu, J.; Gorte, R. J.; Lobo, R. F. “Diels–Alder and Dehydration Reactions of Biomass-Derived Furan and Acrylic Acid for the Synthesis of Benzoic Acid.” ACS Catal., 5, 6946-6955 (2015). [DOI:10.1021/acscatal.5b01892].
  • Luo, J.; Arroyo-Ramirez, L.; Wei, J. F.; Yun, H.; Murray, C. B.; Gorte, R. J. “Comparison of HMF Hydrodeoxygenation Over Different Metal Catalysts in a Continuous Flow Reactor.” Appl. Catal. A-Gen., 508, 86-93 (2015). [DOI:10.1016/j.apcata.2015.10.009].
  • Lin, Z. J.; Ierapetritou, M.; Nikolakis, V. “Phthalic Anhydride Production from Hemicellulose Solutions: Technoeconomic Analysis and Life Cycle Assessment.” AIChE J., 61, 3708-3718 (2015). [DOI:10.1002/aic.14921].

2014

  • Herrmann, S.; Stamatakis, M.; Andriotis, A. N.; Mpourmpakis, G. “Adsorption Behavior of Noble Metal Clusters and Their Alloys.” J. Comput. Theor. Nanos., 11, 511-520 (2014). [DOI:10.1166/jctn.2014.3387].
  • Kruger, J. S.; Nikolakis, V.; Vlachos, D. G. “Aqueous-Phase Fructose Dehydration Using Brønsted Acid Zeolites: Catalytic Activity of Dissolved Aluminosilicate Species.” Appl. Catal. A: General, 469, 116-123 (2014). [DOI:10.1016/j.apcata.2013.09.030].
  • Mahmoud, E.; Lobo, R. F.; Watson, D. “Renewable Production of Phthalic Anhydride From Biomass-Derived Furan and Maleic Anhydride.” Green Chem., 16, 167-175 (2014). [DOI:10.1039/C3GC41655K].
  • Wang, S.; Vorotnikov, V.; Vlachos, D. G. “A DFT Study of Furan Hydrogenation and Ring Opening on PD(111).” Green Chem., 16, 736-747 (2014). [DOI:10.1039/C3GC41183D].
  • Ren, H.; Chen, Y.; Huang, Y.; Deng, W.; Vlachos, D. G.; Chen, J. G. “Tungsten Carbides as Selective Deoxygenation Catalysts: Experimental and Computational Studies of Converting C3 Oxygenates to Propene.” Green Chem., 16, 761-769 (2014). [DOI:10.1039/c3gc41256c].
  • Chrissanthopoulos, A.; Kyriazis, F. C.; Nikolakis, V.; Giannakopoulos, I. G.; Dracopoulos, V.; Baskoutas, S.; Bouropoulos, N.; Yannopoulos, S. N. “Zno/Zeolite Hybrid Nanostructures: Synthesis, Structure, Optical Properties, and Simulation.” Thin Solid Films, 555, 21-27 (2014). [DOI:10.1016/j.tsf.2013.05.157].
  • Chang, C.-C.; Green, S. K.; Williams, C. L.; Dauenhauer, P. J.; Fan, W. “Ultra-selective Cycloaddition of Dimethylfuran for Renewable P-xylene with H-BEA.” Green Chem., 16, 585-588 (2014). [DOI:10.1039/C3GC40740C].
  • Xiong, R.; León, M.; Nikolakis, V.; Sandler, S. I.; Vlachos, D. G. “Adsorption of HMF from Water/DMSO Solutions onto Hydrophobic Zeolites: Experiment and Simulation.” ChemSusChem, 7, 236-244 (2014). [DOI:10.1002/cssc.201300408].
  • McManus, J. R.; Martono, E.; Vohs, J. M. “Reaction of Glyceraldehyde and Glucose on Zn-modified Pt(111) Surfaces.” Catal. Today, 237, 157-165 (2014). [DOI:DOI:10.1016/j.cattod.2013.11.010].
  • Swift, T. D.; Bagia, C.; Choudhary, V.; Peklaris, G.; Nikolakis, V.; Vlachos, D. G. “Kinetics of Homogeneous Bronsted Acid Catalyzed Fructose Dehydration and 5-Hydroxymethyl Furfural Rehydration: A Combined Experimental and Computational Study.” ACS Catal., 4, 259-267 (2014). [DOI:10.1021/cs4009495].
  • Tsilomelekis, G.; Josephson, T.; Nikolakis, V. and Caratzoulas, S. “Elucidating the Solvation of 5-Hydroxymethylfurfural (HMF) in DMSO/Water Mixed Solvents and Its Effect in Hydration and Humin Formation Reactions.” ChemSusChem, 7, 117–126 (2014). [DOI:10.1002/cssc.201300786].
  • Xu, D.; Swindlehurst, G. R.; Wu, H.; Olson, D. H.; Zhang, X.; Tsapatsis, M. “On the Synthesis and Adsorption Properties of Single-Unit-Cell Hierarchical Zeolites Made by Rotational Intergrowths.” Adv. Funct. Mater., 24, 201-208 (2014). [DOI:10.1002/adfm.201301975].
  • Yoo, W. C.; Rajabbeigi, N.; Mallon, E. E.; Tsapatsis, M.; Snyder, M. A. “Elucidating Structure–properties Relations for the Design of Highly Selective Carbon-based HMF Sorbents.” Microporous Mesoporous Mater., 184, 72-82 (2014). [DOI:10.1016/j.micromeso.2013.10.001].
  • Pham, T. D.; Xiong, R.; Sandler, S. I.; Lobo, R. F. “Experimental and Computational Studies on the Adsorption of CO2 and N2 on Pure Silica Zeolites.” Microporous Mesoporous Mater., 185, 157-166 (2014). [DOI:10.1016/j.micromeso.2013.10.030].
  • Jae, J.; Mahmoud, E.; Lobo, R. F.; Vlachos, D. G. “Cascade of Liquid-Phase Catalytic Transfer Hydrogenation and Etherification of Hydroxymethylfurfural to Potential Bio-diesel Components over Lewis Acid Zeolites.” ChemCatChem, 6, 508–513 (2014). [DOI:10.1002/cctc.201300978].
  • Jae, J.; Zheng, W.; Karim, A. M.; Guo, W.; Lobo, R. F.; Vlachos, D. G. “The Role of Ru and RuO2 in the Catalytic Transfer Hydrogenation of 5-Hydroxymethylfurfural for the Production of 2,5-Dimethylfuran.” ChemCatChem, 6, 848-856 (2014). [DOI:10.1002/cctc.201300945].
  • Wang, S.; Vorotnikov, V.; Sutton, J. E.; Vlachos, D. G. “Brønsted-Evans-Polanyi and Transition State Scaling Relations of Furan Derivatives on Pd(111) and Their Relation to Those of Small Molecules.” ACS Catal., 4, 604-612 (2014). [DOI:10.1021/cs400942u].
  • Dornath, P; Fan, W. “Dehydration of Fructose into Furans over Zeolite Catalyst Using Carbon Black as Adsorbent.” Microporous Mesoporous Mater., 191, 10-17 (2014). [DOI:10.1016/j.micromeso.2014.02.031].
  • Yu, W.; Salciccioli, M.; Xiong, K.; Barteau, M. A.; Vlachos, D. G.; Chen, J. G. “Theoretical and Experimental Studies of C-C versus C-O Bond Scission of Ethylene Glycol Reaction Pathways via Metal-Modified Molybdenum Carbides.” ACS Catal., 4, 1409-1418 (2014). [DOI:10.1021/cs500124n].
  • Cho, H. J.; Dornath, P.; Fan, W. “Synthesis of Hierarchical Sn-MFI as Lewis Acid Catalysts for Isomerization of Cellulosic Sugars.” ACS Catal., 4, 2029-2037 (2014). [DOI:10.1021/cs500295u].
  • Panagiotopoulou, P.; Vlachos, D. G. “Liquid Phase Catalytic Transfer Hydrogenation of Furfural Over Ru/C Catalyst.” Appl. Catal. A: General, 480, 17-24 (2014). [DOI:10.1016/j.apcata.2014.04.018].
  • Paulsen, A. D.; Hough, B. R.; Williams, C. L.; Teixeira, A. R.; Schwartz, D. T.; Pfaendtner, J.; Dauenhauer, P. J. “Fast Pyrolysis of Wood for Biofuels: Spatiotemporally Resolved Diffuse Reflectance In situ Spectroscopy of Particles.” ChemSusChem, 7, 765-776 (2014). [DOI:10.1002/cssc.201301056].
  • Jenness, G. R.; Christiansen, M. A.; Caratzoulas, S.; Vlachos, D. G.; Gorte, R. J. “Site-Dependent Lewis Acidity of γ-Al2O3 and Its Impact on Ethanol Dehydration and Etherification.” J. Phys. Chem. C, 118, 12899-12907 (2014). [DOI:10.1021/jp5028349].
  • Xiong, R. C.; Sandler, S. I.; Burnett, R. I. “An Improvement to COSMO-SAC for Predicting Thermodynamic Properties.” Ind. Eng. Chem. Res., 53, 8265-8278 (2014). [DOI:10.1021/ie404410v].
  • Cho, H. J.; Chang, C.-C.; Fan, W. “Base Free, One-Pot Synthesis of Lactic Acid from Glycerol Using a Bifunctional Pt/Sn-MFI Catalyst.” Green Chem., 16, 3428-3433 (2014). [DOI:10.1039/c4gc00723a].
  • Bermejo-Deval, R.; Orazov, M.; Gounder, R.; Hwang, S. J.; Davis, M. E. “Active Sites in Sn-Beta for Glucose Isomerization to Fructose and Epimerization to Mannose.” ACS Catal., 4, 2288-2297 (2014). [DOI:10.1021/cs500466j].
  • Lee, W. S.; Wang, Z. S.; Zheng, W. Q.; Vlachos, D. G.; Bhan, A. “Vapor Phase Hydrodeoxygenation of Furfural to 2-methylfuran on Molybdenum Carbide Catalysts.” Catal. Sci. Technol., 4, 2340-2352 (2014). [DOI:10.1039/c4cy00286e].
  • Lin, Z. J.; Nikolakis, V.; Ierapetritou, M. “Alternative Approaches for p-Xylene Production from Starch: Techno-Economic Analysis.” Ind. Eng. Chem. Res., 53, 10688-10699 (2014). [DOI:10.1021/ie402469j].
  • Luo, J.; McCabe, R. W.; Dearth, M. A.; Gorte, R. J. “Transient Adsorption Studies of Automotive Hydrocarbon Traps.” AIChE J., 60, 2875-2881 (2014). [DOI:10.1002/aic.14477].
  • Moschovi, A. M.; Dracopoulos, V.; Nikolakis, V. “Inter- and Intramolecular Interactions in Imidazolium Protic Ionic Liquids.” J. Phys. Chem. B, 118, 8673-8683 (2014). [DOI:10.1021/jp412352k].
  • Erickson, E. M.; Oruc, M. E.; Wetzel, D. J.; Cason, M. W.; Hoang, T. T. H.; Small, M. W.; Li, D. Y.; Frenkel, A. I.; Gewirth, A. A.; Nuzzo, R. G. “A Comparison of Atomistic and Continuum Approaches to the Study of Bonding Dynamics in Electrocatalysis: Microcantilever Stress and in Situ EXAFS Observations of Platinum Bond Expansion Due to Oxygen Adsorption during the Oxygen Reduction Reaction.” Anal. Chem., 86, 8368-8375 (2014). [DOI:10.1021/ac5019149].
  • Luo, J.; Yu, J. Y.; Gorte, R. J.; Mahmoud, E.; Vlachos, D. G.; Smith, M. A. “The Effect of Oxide Acidity on HMF Etherification.” Catal. Sci. Technol., 4, 3074-3081 (2014). [DOI:10.1039/c4cy00563e].
  • Panagiotopoulou, P.; Martin N.; Vlachos, D. G. “Effect of Hydrogen Donor on Liquid Phase Catalytic Transfer Hydrogenation of Furfural Over a Ru/RuO2/C Catalyst.” J. Mol. Catal. A: Chem., 392, 223-228 (2014). [DOI:10.1016/j.molcata.2014.05.016].
  • Rajabbeigi, N.; Torres, A. I.; Lew, C. M.; Elyassi, B.; Ren, L. M.; Wang, Z. P.; Cho, H. J.; Fan, W.; Daoutidis, P.; Tsapatsis, M. “On the Kinetics of the Isomerization of Glucose to Fructose Using Sn-Beta.” Chem. Eng. Sci., 116, 235-242 (2014). [DOI:10.1016/j.ces.2014.04.031].
  • Xiong, K.; Lee, W. S.; Bhan, A.; Chen, J. G. “Molybdenum Carbide as a Highly Selective Deoxygenation Catalyst for Converting Furfural to 2-Methylfuran.” ChemSusChem, 7, 2146-2149 (2014). [DOI:10.1002/cssc.201402033].
  • Yonemoto, B. T.; Guo, Q. Y.; Hutchings, G. S.; Yoo, W. C.; Snyder, M. A.; Jiao, F. “Structural Evolution in Ordered Mesoporous TiO2 Anatase Electrodes.” Chem. Commun., 50, 8997-8999 (2014). [DOI:10.1039/c4cc04033c].
  • Mushrif, S. H.; Varghese, J. J.; Vlachos, D. G. “Insights into the Cr(III) Catalyzed Isomerization Mechanism of Glucose to Fructose in the Presence of Water Using ab initio Molecular Dynamics.” Phys. Chem. Chem. Phys., 16, 19564-19572 (2014). [DOI:10.1039/c4cp02095b].
  • Xiong, R. C.; Sandler, S. I.; Vlachos, D. G.; Dauenhauer, P. J. “Solvent-tuned Hydrophobicity for Faujasite-catalyzed Cycloaddition of Biomass-derived Dimethylfuran for Renewable P-xylene.” Green Chem., 16, 4086-4091 (2014). [DOI:10.1039/c4gc00727a].
  • Yu, W. T.; Xiong, K.; Ji, N.; Porosoff, M. D.; Chen, J. G. “Theoretical and Experimental Studies of the Adsorption Geometry and Reaction Pathways of Furfural Over FeNi Bimetallic Model Surfaces and Supported Catalysts.” J. Catal., 317, 253-262 (2014). [DOI:10.1016/j.jcat.2014.06.025].
  • Teixeira, A. R.; Qi, X. D.; Chang, C.-C.; Fan, W.; Conner, W. C.; Dauenhauer, P. J. “On Asymmetric Surface Barriers in MFI Zeolites Revealed by Frequency Response,.” J. Phys. Chem. C, 118, 22166-22180 (2014). [DOI:10.1021/jp507212b].
  • Mettler, M. S.; Paulsen, A. D.; Vlachos, D. G.; Dauenhauer, P. J. “Tuning Cellulose Pyrolysis Chemistry: Selective Decarbonylation via Catalyst-impregnated Pyrolysis.” Catal. Sci. Technol., 4, 3822-3825 (2014). [DOI:10.1039/c4cy00676c].
  • Kung, S. C.; Chang, C.-C.; Fan, W.; Snyder, M. A. “Template-free Ordered Mesoporous Silicas by Binary Nanoparticle Assembly.” Langmuir, 30, 11802-11811 (2014). [DOI:10.1021/la502835s].
  • Kostestkyy, P.; Yu, J. Y.; Gorte, R. J.; Mpourmpakis, G. “Structure-activity Relationships on Metal-oxides: Alcohol Dehydration.” Catal. Sci. Technol., 4, 3861-3869 (2014). [DOI:10.1039/c4cy00632a].
  • Caratzoulas, S.; Davis, M. E.; Gorte, R. J.; Gounder, R.; Lobo, R. F.; Nikolakis, V.; Sandler, S. I.; Snyder, M. A.; Tsapatsis, M.; Vlachos, D. G. “Challenges of and Insights into Acid-Catalyzed Transformations of Sugars.” J. Phys. Chem. C, 118, 22815-22833 (2014). [DOI:10.1021/jp504358d].
  • Tian, Z.; Snyder, M. A. “Nanocasting of Carbon Films with Interdigitated Bimodal Three-Dimensionally Ordered Mesopores by Template-Replica Coassembly.” Langmuir, 30, 12411-12420 (2014). [DOI:10.1021/la502984u].
  • Nikbin, N.; Feng, S. T.; Caratzoulas, S.; Vlachos, D. G. “p-Xylene Formation by Dehydrative Aromatization of a Diels-Alder Product in Lewis and Bronsted Acidic Zeolites.” J. Phys. Chem. C, 118, 24415-24424 (2014). [DOI:10.1021/jp506027f].
  • Nikbin, N.; Caratzoulas, S.; Vlachos, D. G. “On the Oligomerization Mechanism of Bronsted Acid-catalyzed Conversion of Furans to Diesel-range Fuels.” Appl. Catal. A-Gen., 485, 118-122 (2014). [DOI:10.1016/j.apcata.2014.07.035].
  • McManus, J. R.; Vohs, J. M. “Deoxygenation of Glycolaldehyde and Furfural on Mo2C/Mo(100).” Surf. Sci., 630, 16-21 (2014). [DOI:10.1016/j.susc.2014.06.019].
  • Zhang, S.; Hao, Y.-Z.; Su, D.; Doan-Nguyen, V. T.; Wu, Y. T.; Li, J.; Sun, S.-H.; Murray, C. B. “Monodisperse Core/Shell Ni/FePt Nanoparticles and Their Conversion to Ni/Pt to Catalyze Oxygen Reduction.” J. Am. Chem. Soc., 136, 15921-15924 (2014). [DOI:10.1021/ja5099066].
  • Xiong, K.; Yu, W. T.; Chen, J. G. “Selective Deoxygenation of Aldehydes and Alcohols on Molybdenum Carbide (Mo2C) Surfaces.” Appl. Surf. Sci., 323, 88-95 (2014). [DOI:10.1016/j.apsusc.2014.06.100].
  • Josephson, T. R.; Tsilomelekis, G.; Bagia, C.; Nikolakis, V.; Vlachos, D. G.; Caratzoulas, S. “Solvent-induced Frequency Shifts of 5-Hydroxymethylfurfural Deduced via Infrared Spectroscopy and ab initio Calculations.” J. Phys. Chem. A, 118, 12149-12160 (2014). [DOI:10.1021/jp508340p].

2013

  • Do, P. T. M.; McAtee, J. R.; Watson, D. A.; and Lobo, R. F. “Elucidation of Diels−Alder Reaction Network of 2,5-Dimethylfuran and Ethylene on HY Zeolite Catalyst.” ACS Catal., 3, 41-46 (2013). [DOI:10.1021/cs300673b].
  • Daoutidis, P.; Marvin, W. A.; Rangarajan, S.; and Torres, A. I. “Engineering Biomass Conversion Processes: A Systems Perspective.” AIChE J, 59, 3-18 (2013). [DOI:10.1002/aic.13978].
  • Nikbin, N.; Do, P. T.; Caratzoulas, S.; Lobo, R. F.; Dauenhauer, P. J.; and Vlachos, D. G. “A DFT Study of the Acid-catalysed Conversion of 2,5-dimethylfuran and Ethylene to P-xylene.” J. Catal., 297, 35-43 (2013). [DOI:10.1016/j.jcat.2012.09.017].
  • Yang, L.; Ahmed, A.; Sandler, S. I. “Comparison of Two Simulation Methods to Compute Solvation Free Energies and Partition Coefficients.” J. Comput. Chem., 34, 284-293 (2013). [DOI:10.1002/jcc.23127].
  • DeWilde, J. F.; Chiang, H.; Hickman, D. A.; Ho, C. R.; Bhan, A. “Kinetics and Mechanism of Ethanol Dehydration on γ-Al2O3: The Critical Role of Dimer Inhibition.” ACS Catal., 3, 798-807 (2013). [DOI:10.1021/cs400051k].
  • Lee, J.; Xu, Y.; Huber, G. W. “High-throughput Screening of Monometallic Catalysts for Aqueous-phase Hydrogenation of Biomass-derived Oxygenates.” Appl. Catal. B, 140, 98-107 (2013). [DOI:10.1016/j.apcatb.2013.03.031].
  • Santander, J. E.; Tsapatsis, M.; Auerbach, S. M. “Simulating Adsorptive Expansion of Zeolites: Application to Biomass-derived Solutions in Contact with Silicalite.” Langmuir, 29, 4866-4876 (2013). [DOI:10.1021/la300932a].
  • McManus, J. R.; Vohs, J. M. “Aldoses on Ni/Pd(111) Surfaces: A TPD Study.” Appl. Surf. Sci., 271, 45-51 (2013). [DOI:10.1016/j.apsusc.2013.01.065].
  • Choudhary, V.; Mushrif, S. H.; Ho, C.; Anderko, A.; Nikolakis, V.; Marinkovic, N. S.; Frenkel, A. I.; Sandler, S. I.; Vlachos, D. G. “Insights into the Interplay of Lewis and Brønsted Acid Catalysts in Glucose and Fructose Conversion to 5-(Hydroxymethyl)Furfural and Levulinic Acid in Aqueous Media.” J. Am. Chem. Soc., 135, 3997-4006 (2013). [DOI:10.1021/ja3122763].
  • Paulsen, A. D.; Mettler, M. S.; Dauenhauer, P. J. “The Role of Sample Dimension and Temperature in Cellulose Pyrolysis.” Energ. Fuel, 27, 2126-2134 (2013). [DOI:10.1021/ef302117j].
  • Roy, S.; Bakhmutsky, K.; Mahmoud, E.; Lobo, R. F.; Gorte, R. J. “Probing Lewis Acid Sites in Sn-Beta Zeolite.” ACS Catal., 3, 573-580 (2013). [DOI:10.1021/cs300599z].
  • Triebl, C.; Nikolakis, V.; Ierapetritou, M. “Simulation and Economic Analysis of 5-Hydroxymethylfurfural Conversion to 2,5-Furandicarboxylic Acid.” Comput. Chem. Eng., 52, 26-34 (2013). [DOI:10.1016/j.compchemeng.2012.12.005].
  • Choudhary, V.; Caratzoulas, S.; Vlachos, D. G. “Insights into the Isomerization of Xylose to Xylulose and Lyxose by a Lewis Acid Catalyst.” Carbohyd. Res., 368, 89-95 (2013). [DOI:10.1016/j.carres.2012.12.019].
  • Vohs, J. M. “Site Requirements for the Adsorption and Reaction of Oxygenates on Metal Oxide Surfaces.” Chem. Rev., 113, 4136-4163 (2013). [DOI:10.1021/cr300328u].
  • Lin, Z.; Nikolakis, V.; and Ierapetritou, M. “Aromatics from Lignocellulosic Biomass: Economic Analysis of the Production of Pxylene from 5-hydroxymethylfurfural.” AIChE J, 59, 2079-2087 (2013). [DOI:10.1002/aic.13969].
  • Ren, H.; Yu, W.; Salciccioli, M.; Chen, Y.; Huang, Y.; Xiong, K.; Vlachos, D. G.; Chen, J. G. “Selective Hydrodeoxygenation of Biomass-derived Oxygenates to Unsaturated Hydrocarbons Using Molybdenum Carbide Catalysts.” ChemSusChem, 6, 798-801 (2013). [DOI:10.1002/cssc.201200991].
  • Jae, J.; Zheng, W.; Lobo, R. F.; Vlachos, D. G. “Production of Dimethylfuran from Hydroxymethylfurfural through Catalytic Transfer Hydrogenation with Ruthenium Supported on Carbon.” ChemSusChem, 6, 1158-1162 (2013). [DOI:10.1002/cssc.201300288].
  • Gounder, R.; Davis, M. E. “Titanium-Beta Zeolites Catalyze the Stereospecific Isomerization of d-Glucose to l-Sorbose via Intramolecular C5–C1 Hydride Shift,.” ACS Catal., 3, 1469-1476 (2013). [DOI:10.1021/cs400273c].
  • Kruger, J. S.; Choudhary, V.; Nikolakis, V.; Vlachos, D. G. “Elucidating the Roles of Zeolite H-BEA in Aqueous-Phase Fructose Dehydration and HMF Rehydration.” ACS Catal., 3, 1279-1291 (2013). [DOI:10.1021/cs4002157].
  • León, M.; Swift, T. D.; Nikolakis, V.; Vlachos, D. G. “Adsorption of the Compounds Encountered in Monosaccharide Dehydration in Zeolite Beta.” Langmuir, 29, 6597-6605 (2013). [DOI:10.1021/la401138g].
  • Green, S. K.; Lee, J.; Kim, H. J.; Tompsett, G. A.; Kim, W. B.; Huber, G. W. “The Electrocatalytic Hydrogenation of Furanic Compounds in a Continuous Electrocatalytic Membrane Reactor.” Green Chem., 15, 1869-1879 (2013). [DOI:10.1039/c3gc00090g].
  • Feng, S.; Bagia, C.; Mpourmpakis, G. “Determination of Proton Affinities and Acidity Constants of Sugars.” J. Phys. Chem. A, 117, 5211-5219 (2013). [DOI:10.1021/jp403355e].
  • Christiansen, M. A.; Mpourmpakis, G.; Vlachos, D. G. “Density Functional Theory-Computed Mechanisms of Ethylene and Diethyl Ether Formation From Ethanol on γ-Al2O3(100).” ACS Catal., 3, 1965-1975 (2013). [DOI:10.1021/cs4002833].
  • Builes, S.; Sandler, S. I.; Xiong, R. “Isosteric Heats of Gas and Liquid Adsorption.” Langmuir, 29, 10416-10422 (2013). [DOI:10.1021/la401035p].
  • Bedard, J.; Hong, D.-Y.; Bhan, A. “CH4 Dehydroaromatization on Mo/H–ZSM-5: 1. Effects of Co-Processing H2 and CH3COOH.” J. Catal., 306, 58-67 (2013). [DOI:10.1016/j.jcat.2013.06.003].
  • Jayakumar, A.; Javadekar, A.; Gissinger, J.; Vohs, J. M.; Huber, G. W.; and Gorte, R. J. “The Stability of Direct Carbon Fuel Cells with Molten Sb and Sb–Bi Alloy Anodes.” AIChE J, 59, 3342-3348 (2013). [DOI:10.1002/aic.13965].
  • Mallon, E. E.; Jeon, M. Y.; Navarro, M.; Bhan, A.; Tsapatsis, M. “Probing the Relationship Between Silicalite-1 Defects and Polyol Adsorption Properties.” Langmuir, 29, 6546-6555 (2013). [DOI:10.1021/la4001494].
  • McManus, J. R.; Martono, E.; Vohs, J. M. “Selective Deoxygenation of Aldehydes: The Reaction of Acetaldehyde and Glycolaldehyde on Zn/Pt(111) Bimetallic Surfaces.” ACS Catal., 3, 1739-1750 (2013). [DOI:10.1021/cs400355e].
  • Mihályi, R. M.; Patis, A.; Nikolakis, V.; Kollár, M.; Valyon, J. “[B]MFI Membrane: Synthesis, Physico-Chemical Properties and Catalytic Behavior in the Double-Bond Isomerization of 1-Butene.” Sep. Purif. Technol., 118, 135-143 (2013). [DOI:10.1016/j.seppur.2013.06.022].
  • Rai, N.; Caratzoulas, S.; Vlachos, D. G. “Role of Silanol Group in Sn-Beta Zeolite for Glucose Isomerization and Epimerization Reactions.” ACS Catal., 3, 2294-2298 (2013). [DOI:10.1021/cs400476n].
  • Swift, T. D.; Bagia, C.; Peklaris, G.; Dornath, P.; Nikolakis, V.; Fan, W.; Vlachos, D. G. “Reactive Adsorption for the Selective Dehydration of Sugars to Furans: Modeling and Experiments.” AIChE J., 59, 3378-3390 (2013). [DOI:10.1002/aic.14090].
  • Tupy, S. A.; Chen, J. G.; Vlachos, D. G. “Comparison of Ethylene Glycol Steam Reforming Over Pt and Nipt Catalysts on Various Supports.” Top. Catal., 56, 1644-1650 (2013). [DOI:10.1007/s11244-013-0099-x].
  • Vaitheeswaran, S.; Green, S. K.; Dauenhauer, P. J.; Auerbach, S. M. “On The Way To Biofuels From Furan: Discriminating Diels-Alder And Ring-Opening Mechanisms.” ACS Catal, 3, 2012-2019 (2013). [DOI:10.1021/cs4003904].
  • Wang, T.; Mpourmpakis, G.; Lonergan, W. W.; Vlachos, D. G.; Chen, J. G. “Effect of Oxide Supports in Stabilizing Desirable Pt–Ni Bimetallic Structures for Hydrogenation and Reforming Reactions.” Phys. Chem. Chem. Phys., 15, 12156-12164 (2013). [DOI:10.1039/C3CP44688C].
  • Wang, Z.; Dornath, P.; Chang, C.-C.; Chen, H.; Fan, W. “Confined Synthesis of Three-Dimensionally Ordered Mesoporous-imprinted Zeolites With Tunable Morphology and Si/Al Ratio.” Microporous Mesoporous Mater., 181, 8-16 (2013). [DOI:10.1016/j.micromeso.2013.07.010].
  • Porosoff, M. D.; Yu, W.; Chen, J. G. “Challenges and Opportunities in Correlating Bimetallic Model Surfaces and Supported Catalysts.” J. Catal., 308, 2-10 (2013). [DOI:10.1016/j.jcat.2013.05.009].
  • Peela, N. R.; Zheng, W.; Lee, I. C.; Karim, A. M.; Vlachos, D. G. “Core–Shell Nanocatalyst Design by Combining High-Throughput Experiments and First-Principles Simulations.” ChemCatChem, 5, 3712-3718 (2013). [DOI:10.1002/cctc.201300553].
  • Nikbin, N.; Caratzoulas, S.; Vlachos, D. G. “On the Brønsted Acid-Catalyzed Homogeneous Hydrolysis of Furans.” ChemSusChem, 6, 2066-2068 (2013). [DOI:10.1002/cssc.201300432].
  • Gounder, R.; Davis, M. E. “Monosaccharide and Disaccharide Isomerization Over Lewis Acid Sites in Hydrophobic and Hydrophilic Molecular Sieves.” J. Catal., 308, 176-188 (2013). [DOI:10.1016/j.jcat.2013.06.016].
  • Choudhary, V.; Pinar, A. B.; Lobo, R. F.; Vlachos, D. G.; Sandler, S. I. “Comparison of Homogeneous and Heterogeneous Catalysts for Glucose-to-Fructose Isomerization in Aqueous Media.” ChemSusChem, 6, 2369-2376 (2013). [DOI:10.1002/cssc.201300328].
  • Gounder, R.; and Davis, M. E. “Beyond Shape Selective Catalysis with Zeolites: Hydrophobic Void Spaces in Zeolites Enable Catalysis in Liquid Water.” AIChE J, 59, 3349-3358 (2013). [DOI:10.1002/aic.14016].
  • Agrawal, K. V.; Topuz, B.; Navarro, M.; Jiang, Z.; Nguenkam, K.; Elyassi, B.; Francis, L. F.; Tsapatsis, M. “Solution–processable Exfoliated Zeolite Nanosheets Purified by Density Gradient Centrifugation.” AIChE J., 59, 3458-3467 (2013). [DOI:10.1002/aic.14099].
  • Bedard, J.; Hong, D.-Y.; Bhan, A. “Co-processing CH4 and Oxygenates on Mo/H-ZSM-5: 2. CH4–CO2 and CH4–HCOOH Mixtures.” Phys. Chem. Chem. Phys., 15, 12173-12179 (2013). [DOI:10.1039/C3CP50855B].
  • Bhan, A.; Tsapatsis, M. “Zeolites with Nanometer Diffusion Lengths and Implications in Shape Selective Catalysis.” Curr. Opin. Chem. Eng., 2, 320-324 (2013). [DOI:10.1016/j.coche.2013.06.001].
  • Chang, C.-C.; Teixeira, A. R.; Li, C.; Dauenhauer, P. J.; Fan, W. “Enhanced Molecular Transport in Hierarchical Silicalite-1.” Langmuir, 29, 13943-13950 (2013). [DOI:10.1021/la403706r].
  • Teixeira, A. R.; Chang, C.-C.; Coogan, T.; Kendall, R.; Fan, W.; Dauenhauer, P. J. “Dominance of Surface Barriers in Molecular Transport through Silicalite-1.” J. Phys. Chem. C, 117, 25545-25555 (2013). [DOI:10.1021/jp4089595].
  • Wang, T.; Lonergan, W.; Chen, J. G. “Selection of Oxide Supports to Anchor Desirable Bimetallic Structures for Ethanol Reforming and 1,3-butadiene Hydrogenation.” Chinese J. Catal., 34, 2009-2017 (2013). [DOI:10.1016/S1872-2067(12)60715-3].
  • Daoutidis, P.; Kelloway, A.; Marvin, W. A.; Rangarajan, S.; Torres, A. I. “Process Systems Engineering for Biorefineries: New Research Vistas.” Curr. Opin. Chem. Eng., 2, 442-447 (2013). [DOI:10.1016/j.coche.2013.09.006].

2012

  • Hould, N.; Haouas, M.; Nikolakis, V.; Taulelle, F.; and Lobo, R. “Mechanisms of Quick Zeolite Beta Crystallization.” Chem. Mater., 24, 3621–3632 (2012). [DOI:10.1021/cm3020995].
  • Vorotnikov, V.; Mpourmpakis, G.; and Vlachos, D.G. “A DFT Study of Furfural Conversion to Furan, Furfuryl Alcohol, and 2-Methylfuran on Pd(111).” ACS Catal., 2, 2496−2504 (2012). [DOI:10.1021/cs300395a].
  • Cheng, Y.-T.; Wang, Z.; Gilbert, C.J.; Fan, W.; and Huber, G.W. “Production of P-Xylene from Biomass by Catalytic Fast Pyrolysis Using ZSM-5 Catalysts with Reduced Pore Openings.” Angew. Chemie – Int. Ed., 51, 11097–11100 (2012). [DOI:10.1002/anie.201205230].
  • Cheng, Y.-T.; and Huber, G.W. “Production of Targeted Aromatics by Using Diels–Alder Classes of Reactions with Furans and Olefins over ZSM-5.” Green Chem., 14, 3114-3125 (2012). [DOI:10.1039/C2GC35767D].
  • Roy, S.; Mpourmpakis, G.; Hong, D.-Y.; Vlachos, D.G.; Bhan, A.; and Gorte, R.J. “Mechanistic Study of Alcohol Dehydration on γ-Al2O3.” ACS Catal., 2, 1846–1853 (2012). [DOI:10.1021/cs300176d].
  • McManus, J.R.; Yu, W.; Salciccioli, M.; Vlachos, D.G.; Chen, J.G.; and Vohs, J.M. “Biomass-derived Oxygenate Reforming on Pt(111): A Demonstration of Surface Science Using D-glucose and Its Model Surrogate Glycolaldehyde.” Surf. Sci., 606, L91–L94 (2012). [DOI:10.1016/j.susc.2012.07.002].
  • Catapan, R.C.; Oliveira, A.A.M.; Chen, Y.; and Vlachos, D.G. “DFT Study of the Water-gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces.” J. Phys. Chem. C, 116, 20281–20291 (2012). [DOI:10.1021/jp302488f].
  • Tupy, S.; Karim, A.; Bagia, C.; Deng, W.; Huang, Y.; Vlachos, D.G.; and Chen, J.G. “Correlating Ethylene Glycol Reforming Activity with In-situ EXAFS Detection of Ni Segregation in Supported NiPt Bimetallic Catalysts.” ACS Catal., 2, 2290–2296 (2012). [DOI:10.1021/cs3004227].
  • Choudhary, V.; Sandler, S.I.; and Vlachos, D.G. “Conversion of Xylose to Furfural Using Lewis and Brønsted Acid Catalysts in Aqueous Media.” ACS Catal., 2, 2022−2028 (2012). [DOI:10.1021/cs300265d].
  • Nikolakis, V.; Mushrif, S.H.; Herbert, B.; Booksh, K.S.; and Vlachos, D.G. “Fructose-Water-Dimethylsulfoxide Interactions by Vibrational Spectroscopy and Molecular Dynamics Simulations.” J. Phys. Chem. B, 116, 11274–11283 (2012). [DOI:10.1021/jp3056703].
  • Yu, W.; Porosoff, M. D.; and Chen, J. G. “A Review of Pt-based Bimetallic Catalysis: From Model Surfaces to Supported Catalysts.” Chem. Rev., 112, 5780-5817 (2012). [DOI:10.1021/cr300096b].
  • Zhang, X.Y.; Liu, D.X.; Xu, D.; Asahina, S.; Cychosz, K.A.; Varoon, K.; Al Wahedi, Y.; Bhan, A.; Al Hashimi, S.; Terasaki, O.; Thommes, M.; and Tsapatsis, M. “Synthesis of Self-pillared Zeolite Nanosheets by Repetitive Branching.” Science, 336, 1684-1687 (2012). [DOI:10.1126/science.1221111].
  • Kruger, J.S.; Nikolakis, V.; and Vlachos, D.G. “Carbohydrate Dehydration Using Porous Catalysts.” Current Opinion Chem. Eng., 1, 312–320 (2012). [DOI:10.1016/j.coche.2012.06.003].
  • Kruger, J.S.; Nikolakis, V.; and Vlachos, D.G. “Carbohydrate Dehydration Using Porous Catalysts.” Current Opinion Chem. Eng., 1, 312–320 (2012). [DOI:10.1016/j.coche.2012.06.003].
  • Mettler, M.S.; Vlachos, D.G.; and Dauenhauer, P.J. “Top Ten Fundamental Challenges of Biomass Pyrolysis for Biofuels.” Energy Environ. Sci., 5, 7797-7809 (2012). [DOI:10.1039/c2ee21679e].
  • Frenkel, A.I.; Vasic, R.; Dukesz, B.; Li, D.; Chen, M.; Zhang, L.; and Fujita, T. “Thermal Properties of Nanoporous Gold.” Phys. Rev. B, 85, 195419 (1-7) (2012). [DOI:10.1103/PhysRevB.85.195419].
  • Jayakumar, A.; Javadekar, A.; Küngas, R.; Buttrey, D.J.; Vohs, J.M.; and Gorte, R.J. “Characteristics of Molten Metals as Anodes for Direct Carbon Solid Oxide Fuel Cells.” ECS Trans., 41, 149-158 (2012). [DOI:10.1149/1.3697437].
  • Foster, A.; Do, P.T.M.; and Lobo, R.F. “The Synergy of the Support Acid Function and the Metal Function in the Catalytic Hydrodeoxygenation of m-Cresol.” Top. Catal., 55, 118-128 (2012). [DOI:10.1007/s11244-012-9781-7].
  • Do, P.T.M.; Foster, A.J.; Chen, J.G.; and Lobo, R.F. “Bimetallic Effects in the Hydrodeoxygenation of m-Cresol on γ-Al2O3 Supported Pt–Ni and Pt–Co Catalysts.” Green Chem., 14, 1388-1397 (2012). [DOI:10.1039/c2gc16544a].
  • Bermejo-Deval, R.; Assary, R.S.; Nikolla, E.; Moliner, M.; Roman-Leshkov, Y.; Hwang, S.J.; Palsdottir, A.; Silverman, D.; Lobo, R.; Curtiss, L.A.; and Davis, M.E. “Metalloenzyme-like Catalyzed Isomerizations of Sugars by Lewis Acid Zeolites.” Proc. Nat. Acad. Sci., 109, 9727–9732 (2012). [DOI:10.1073/pnas.1206708109].
  • Huang, Y.; Deng, F.; Ni, C.; Chen, J.G.; and Vlachos, D.G. “Synthesis of Mesoporous Silica Nanobamboo with Highly Dispersed Tungsten Carbide Nanoparticles.” Dalton Trans., 41, 6914-6918 (2012). [DOI:10.1039/C2DT30248A].
  • Salciccioli, M.; and Vlachos, D.G. “Kinetic Modeling of Pt-catalyzed Glycolaldehyde Decomposition to Syngas.” J. Phys. Chem. A, 116, 4621-4628 (2012). [DOI:10.1021/jp3017216].
  • Vlachos, D.G. “Multiscale Modeling for Emergent Behavior, Complexity, and Combinatorial Explosion.” AIChE J., 58, 1314-1325 (2012). [DOI:10.1002/aic.13803].
  • Kaisare, N.S.; and Vlachos, D.G. “A Review on Microcombustion: Fundamentals, Devices and Applications.” Prog. Energy Combust. Sci., 38, 321-359 (2012). [DOI:10.1016/j.pecs.2012.01.001].
  • Yu, W.; Mellinger, Z.J.; Barteau, M.A.; and Chen, J.G. “Comparison of Reaction Pathways of Ethylene Glycol, Acetaldehyde and Acetic Acid on Tungsten Carbide (WC) and Ni-modified WC Surfaces.” J. Phys. Chem. C, 116, 5720-5729 (2012). [DOI:10.1021/jp210756f].
  • Williams, C.L.; Chang, C.-C.; Do, P.; Nikbin, N.; Caratzoulas, S.; Vlachos, D.G.; Lobo, R.F.; Fan, W.; and Dauenhauer, P.J. “Cycloaddition of Biomass-derived Furans for Catalytic Production of p-Xylene.” ACS Catal., 2, 935-939 (2012). [DOI:10.1021/cs300011a].
  • Mettler, M.S.; Paulsen, A.D.; Vlachos, D.G.; and Dauenhauer, P.J. “The Chain Length Effect in Pyrolysis: Bridging the Gap Between Glucose and Cellulose.” Green Chem., 14, 1284-1288 (2012). [DOI:10.1039/C2GC35184F].
  • Mettler, M.S.; Paulsen, A.D.; Vlachos, D.G.; and Dauenhauer, P.J. “Pyrolytic Conversion of Cellulose to Fuels: Levoglucosan Deoxygenation via Elimination and Cyclization Within Molten Biomass.” Energy Environ. Sci., 5, 7864-7868 (2012). [DOI:10.1039/C2EE21305B].
  • Yan, W.; Vasic, R.; Frenkel, A.; and Koel, B.E. “Intraparticle Reduction of Arsenite (As(III)) by Nanoscale Zerovalent Iron (nZVI) Investigated with In-situ X-ray Absorption Spectroscopy.” Environ. Sci. Technol., 46, 7018-7026 (2012). [DOI:10.1021/es2039695].
  • Yang, X.; Kimmel, Y.C.; Fu, J.; Koel, B.E.; and Chen, J.G. “Activation of Tungsten Carbide Catalysts by Use of an Oxygen Plasma Pretreatment.” ACS Catal., 2, 765-769 (2012). [DOI:10.1021/cs300081t].
  • Huang, Y.; Vlachos, D.G.; and Chen, J.G. “Synthesis of Rigid and Stable Large-inner-diameter Multiwalled Carbon Nanotubes.” RSC Adv., 2, 2685-2687 (2012). [DOI:10.1039/C2RA01334G].
  • Javadekar, A.; Jayakumar, A.; Gorte, R.J.; Vohs, J.M.; and Buttrey, D.J. “Energy Storage in Electrochemical Cells with Molten Sb Electrodes.” J. Electrochem. Soc., 159, A386-A389 (2012). [DOI:10.1149/2.050204jes].
  • Choudhary, V.; Burnett, R.; Vlachos, D.G.; and Sandler, S.I. “Dehydration of Glucose to 5-(Hydroxymethyl)furfural and Anhydroglucose: Thermodynamic Insights.” J. Phys. Chem. C, 116, 5116-5120 (2012). [DOI:10.1021/jp2113895].
  • Krokidas, P.G.; Nikolakis, V.; and Burganos, V.N. “Heating and Sorption Effects on Silicalite-1 Unit Cell Size and Geometry.” Microporous Mesoporous Mater., 155, 65-70 (2012). [DOI:10.1016/j.micromeso.2011.12.052].
  • Xiong, R.; Sandler, S.I.; and Vlachos, D.G. “Molecular Screening of Alcohol and Polyol Adsorption onto MFI-type Zeolites.” Langmuir, 28, 4491-4499 (2012). [DOI:10.1021/la204710j].
  • Nikbin, N.; Caratzoulas, S.; and Vlachos, D.G. “A First-principles-based Microkinetic Model for the Conversion of Fructose to 5-Hydroxymethylfurfural.” ChemCatChem, 4, 504-511 (2012). [DOI:10.1002/cctc.201100444].
  • Guo, N.; Caratzoulas, S.; Doren, D.J.; Sandler, S.I.; and Vlachos, D.G. “A Perspective on the Modeling of Biomass Processing.” Energy Environ. Sci., 5, 6703-6716 (2012). [DOI:10.1039/C2EE02663E].
  • Rajabbeigi, N.; Ranjan, R.; and Tsapatsis, M. “Selective Adsorption of HMF on Porous Carbons from Fructose/DMSO Mixtures.” Microporous Mesoporous Mater., 158, 253-256 (2012). [DOI:10.1016/j.micromeso.2012.03.047].
  • Mushrif, S.H.; Caratzoulas, S.; and Vlachos, D.G. “Understanding Solvent Effects in the Selective Conversion of Fructose to 5-Hydroxymethylfurfural: A Molecular Dynamics Investigation.” Phys. Chem. Chem. Phys., 14, 2637-2644 (2012). [DOI:10.1039/c2cp22694d].
  • Lew, C.M.; Rajabbeigi, N.; and Tsapatsis, M. “One-pot Synthesis of 5-(Ethoxymethyl)furfural from Glucose Using Sn-BEA and Amberlyst Catalysts.” Ind. Eng. Chem. Res., 51, 5364-5366 (2012). [DOI:10.1021/ie2025536].
  • Lew, C.M.; Rajabbeigi, N.; and Tsapatsis, M. “Tin-containing Zeolite for the Isomerization of Cellulosic Sugars.” Microporous Mesoporous Mater., 153, 55-58 (2012). [DOI:10.1016/j.micromeso.2011.12.020].
  • Torres, A.I.; Tsapatsis, M.; and Daoutidis, P. “Biomass to Chemicals: Design of an Extractive-reaction Process for the Production of 5-Hydroxymethylfurfural.” Comput. Chem. Eng., 42, 130-137 (2012). [DOI:10.1016/j.compchemeng.2011.12.013].
  • Baimpos, T.; Gora, L.; Nikolakis, V.; and Kouzoudis, D. “Selective Detection of Hazardous VOCs Using Zeolite/Metglas Composite Sensors.” Sens. Actuators, A, 186, 21-31 (2012). [DOI:10.1016/j.sna.2011.12.030].
  • Baimpos, T.; Nikolakis, V.; and Kouzoudis, D. “A New Method for Measuring the Adsorption Induced Stresses of Zeolite Films Using Magnetoelastic Sensors.” J. Memb. Sci., 390, 130-140 (2012). [DOI:10.1016/j.memsci.2011.11.031].
  • Salciccioli, M.; Edie, S.M.; and Vlachos, D.G. “Adsorption of Acid, Aster, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-based Group Additivity Methods.” J. Phys. Chem. C, 116, 1873-1886 (2012). [DOI:10.1021/jp2091413].
  • Cheng, Y.-T.; Jae, J.; Shi, J.; Fan, W.; and Huber, G.W. “Production of Renewable Aromatic Compounds by Catalytic Fast Pyrolysis of Lignocellulosic Biomass with Bifunctional Ga/ZSM-5 Catalysts.” Angew. Chemie – Int. Ed., 124, 1416–1419 (2012). [DOI:10.1002/ange.201107390].
  • Mettler, M.S.; Mushrif, S.H.; Paulsen, A.D.; Javadekar, A.D.; Vlachos, D.G.; and Dauenhauer, P.J. “Revealing Pyrolysis Chemistry for Biofuels Production: Conversion of Cellulose to Furans and Small Oxygenates.” Energy Environ. Sci., 5, 5414-5424 (2012). [DOI:10.1039/C1EE02743C].
  • Bramsiepe, C.; Sievers, S.; Seifert, T.; Stefanidis, G.D.; Vlachos, D.G.; Schnitzer, H.; Muster, B.; Brunner, C.; Sanders, J.P.M.; Bruins, M.E.; and Schembecker, G “Low-cost Small Scale Processing Technologies for Production Applications in Various Environments—Mass Produced Factories.” Chem. Eng. Proc., 51, 32-52 (2012). [DOI:10.1016/j.cep.2011.08.005].
  • Charitidis, C. A.; Koumoulos, E. P.; Nikolakis, V.; and Dragatogiannis, D. A. “Structural and Nanomechanical Properties of a Zeolite Membrane Measured Using Nanoindentation.” Thin Solid Films, 526, 168–175 (2012). [DOI:10.1016/j.tsf.2012.10.021].
  • McManus, J. R.; Salciccioli, M.; Yu, W.; Vlachos, D. G.; Chen, J. G.; and Vohs, J. M. “Correlating the Surface Chemistry of C2 and C3 Aldoses with a C6 Sugar: Reaction of Glucose, Glyceraldehyde, and Glycolaldehyde on Pd(111).” J. Phys. Chem. C, 116, 18891–18898 (2012). [DOI:10.1021/jp3062509].
  • Javadekar, A.; Jayakumar, A.; Pujara, R.; Vohs, J. M.; and Gorte, R. J. “Molten Silver as a Direct Carbon Fuel Cell Anode.” J. Power Sources, 214, 239–243 (2012). [DOI:10.1016/j.jpowsour.2012.04.096].
  • Seshadri, V.; and Westmoreland, P. R. “Concerted Reactions and Mechanism of Glucose Pyrolysis and Implications for Cellulose Kinetics.” J. Phys. Chem. A, 116, 11997–12013 (2012). [DOI:10.1021/jp3085099].
  • Cychosz, K. A.; Guo, X.; Fan, W.; Cimino, R.; Gor, G. Y.; Tsapatsis, M.; Neimark, A. V.; and Thommes, M. “Characterization of the Pore Structure of Three-Dimensionally Ordered Mesoporous Carbons Using High Resolution Gas Sorption.” Langmuir, 28, 12647–12654 (2012). [DOI:10.1021/la302362h].
  • Kim, W.-G.; Zhang, X.; Lee, J. S.; Tsapatsis, M.; and Nair, S. “Epitaxially Grown Layered MFI–Bulk MFI Hybrid Zeolitic Materials.” ACS Nano, 6, 9978–9988 (2012). [DOI:10.1021/nn3036254].
  • Courtney, T. D.; Nikolakis, V.; Mpourmpakis, G.; Chen, J. G.; and Vlachos, D. G. “Liquid-Phase Dehydration of Propylene Glycol Using Solid-Acid Catalysts.” Appl. Catal. A: General, 449, 59-68 (2012). [DOI:10.1016/j.apcata.2012.09.034].
  • Olcay, H.; Subrahmanyam, A. V.; Xing, R.; Lajoie, J.; Dumesic, J. A.; and Huber, G. W. “Production of Renewable Petroleum Refinery Diesel and Jet Fuel Feedstocks from Hemicellulose Sugar Streams.” Energy Environ. Sci., 6, 205-216 (2012). [DOI:10.1039/C2EE23316A].
  • Chang, C.-C.; Wang, Z.; Dornath, P.; Cho, H. J.; and Fan, W. “Rapid Synthesis of Sn-Beta for the Isomerization of Cellulosic Sugars.” RSC Adv., 2, 10475-10477 (2012). [DOI:10.1039/C2RA21381H].
  • Rangarajan, S.; Bhan, A.; and Daoutidis, P. “Language-oriented Rule-based Reaction Network Generation and Analysis: Applications of RING.” Comput. Chem. Eng., 46, 141–152 (2012). [DOI:10.1016/j.compchemeng.2012.06.003].
  • Bermejo-Deval, R.; Gounder, R.; and Davis, M. E. “Framework and Extraframework Tin Sites in Zeolite Beta React Glucose Differently.” ACS Catal., 2, 2705-2713 (2012). [DOI:10.1021/cs300474x].
  • Rangarajan, S.; Bhan, A.; Daoutidis, P. “Language-oriented Rule-based Reaction Network Generation and Analysis: Description of Ring.” Comput. Chem. Eng., 45, 114-123 (2012). [DOI:10.1016/j.compchemeng.2012.06.008].

2011

  • Salciccioli, M.; Vlachos, D.G. “Kinetic Modeling of Pt Catalyzed and Computation-driven Catalyst Discovery for Ethylene Glycol Decomposition.” ACS Catal., 1, 1246-1256 (2011). [DOI:10.1021/cs2003593].
  • Mpourmpakis, G.; Vlachos, D.G. “Computational-based Catalyst Design for Thermochemical Transformations.” MRS Bull., 36, 211-215 (2011). [DOI:10.1557/mrs.2011.36].
  • Mpourmpakis, G.; Stamatakis, M.; Herrmann, S.; Vlachos, D.G.; Andriotis, A.N. “Predicting the Adsorption Behavior in Bulk from Metal Clusters.” Chem. Phys. Letters, 518, 99-103 (2011). [DOI:10.1016/j.cplett.2011.11.004].
  • Yang, L.; Sandler, S.I.; Vlachos, D.G.; Peng, C.; Liu, H.; Hu, Y. “Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework.” Ind. Eng. Chem. Res., 50, 14084-14089 (2011). [DOI:10.1021/ie201807z].
  • Xiong, R.; Sandler, S.I.; Vlachos, D.G. “Alcohol Adsorption onto Silicalite from Aqueous Solution.” J. Phys. Chem. C, 115, 18659-18669 (2011). [DOI:10.1021/jp205312k].
  • Choudhary, V.; Pinar, A.B.; Sandler, S.I.; Vlachos, D.G.; Lobo, R.F. “Xylose Isomerization to Xylulose and Its Dehydration to Furfural in Aqueous Media.” ACS Catal., 1, 1724-1728 (2011). [DOI:10.1021/cs200461t].
  • Yu, W.; Barteau, M.A.; Chen, J.G. “Glycolaldehyde as a Probe Molecule for Biomass-derivatives: Reaction of C-OH and C=O Functional Groups on Monolayer Ni Surfaces.” J. Amer. Chem. Soc., 133, 20528-20535 (2011). [DOI:10.1021/ja208786f].
  • Roman-Leshkov, Y.; Davis, M.E. “Activation of Carbonyl-containing Molecules with Solid Lewis Acids in Aqueous Media.” ACS Catal., 1, 1566-1580 (2011). [DOI:10.1021/cs200411d].
  • Lonergan, W.W.; Wang, T.; Vlachos, D.G.; Chen, J.G. “Effect of Oxide Support Surface Area on Hydrogenation Activity: Pt/Ni Bimetallic Catalysts Supported on Low and High Surface Area Al2O3 and ZrO2.” Appl. Catal. A: General, 408, 87-95 (2011). [DOI:10.1016/j.apcata.2011.09.007].
  • Varoon, K.; Zhang, X.Y.; Elyassi, B.; Brewer, D.D.; Gettel, M.; Kumar, S.; Lee, J.A.; Maheshwari, S.; Mittal, A.; Sung, C.-Y.; Cococcioni, M.; Francis, L.F.; McCormick, A.V.; Mkhoyan, K.A.; Tsapatsis, M. “Dispersible Exfoliated Zeolite Nanosheets and Their Application as a Selective Membrane.” Science, 334, 72-75 (2011). [DOI:10.1126/science.1208891].
  • Chen, Y.; Salciccioli, M.; Vlachos, D.G. “An Efficient Reaction Pathway Search Method Applied to the Decomposition of Glycerol on Platinum.” J. Phys. Chem. C, 115, 18707-18720 (2011). [DOI:10.1021/jp205483m].
  • Jayakumar, A.; Küngas, R.; Roy, S.; Javadekar, A.; Buttrey, D.J.; Vohs, J.M.; Gorte, R.J. “A Direct Carbon Fuel Cell with a Molten Antimony anode.” Energy Environ. Sci., 4, 4133-4137 (2011). [DOI:10.1039/C1EE01863A].
  • Mallon, E.E.; Babineau, I.J.; Kranz, J.I.; Guefrachi, Y.; Siepmann, J.I.; Bhan, A.; Tsapatsis, M. “Correlations for Adsorption of Oxygenates onto Zeolites from Aqueous Solutions.” J. Phys. Chem. B, 115, 11431-11438 (2011). [DOI:10.1021/jp208143t].
  • Baldychev, I.; Javadekar, A.; Buttrey, D.J.; Vohs, J.M.; Gorte, R.J. “A Study of the Redox Properties and Methanol Oxidation Rates for Molybdenum-based Mixed Oxides.” Appl. Catal. A: General, 394, 287-293 (2011). [DOI:10.1016/j.apcata.2011.01.016].
  • Marinkovic, N.S.; Wang, Q.; Barrio, L.; Ehrlich, S.N.; Khalid, S.; Cooper, C.; Frenkel, A.I. “Combined In-situ X-ray absorption and Diffuse Reflectance Infrared Spectroscopy: An Attractive Tool for Catalytic Investigations.” Nuclear Instrum. Methods Phys. Res. A, 649, 204-206 (2011). [DOI:10.1016/j.nima.2010.11.079].
  • Javadekar, A.; Jayakumar, A.; Gorte, R.J.; Vohs, J.M.; Buttrey, D.J. “Characteristics of Molten Alloys as Anodes in Solid Oxide Fuel Cells.” J. Electrochem. Soc., 158, B1472-B1478 (2011). [DOI:10.1149/2.006112jes]].
  • Zhang, H.; Cheng, Y.-T.; Vispute, T.P.; Xiao, R.; Huber, G.W. “Catalytic Conversion of Biomass-derived Feedstocks into Olefins and Aromatics with ZSM-5: The Hydrogen to Carbon Effective Ratio.” Energy Environ. Sci., 4, 2297-2307 (2011). [DOI:10.1039/C1EE01230D].
  • Chen, H.; Wydra, J.; Zhang, X.Y.; Lee, P.-S.; Wang, Z.; Fan, W.; Tsapatsis, M. “Hydrothermal Synthesis of Zeolites with Three-dimensionally Ordered Mesoporous-imprinted Structure.” J. Amer. Chem. Soc., 133, 12390-12393 (2011). [DOI:10.1021/ja2046815].
  • Salciccioli, M.; Stamatakis, M.; Caratzoulas, S.; Vlachos, D.G. “A Review of Multiscale Modeling of Metal-catalyzed Reactions: Mechanism Development for Complexity and Emergent Behavior.” Chem. Eng. Sci., 66, 4319-4355 (2011). [DOI:10.1016/j.ces.2011.05.050].
  • Caratzoulas, S.; Courtney, T.; Vlachos, D.G. “Hybrid Quantum Mechanics/Molecular Mechanics-based Molecular Dynamics Simulation of Acid-catalyzed Dehydration of Polyols in Liquid Water.” J. Phys. Chem. A, 115, 8816-8821 (2011). [DOI:10.1021/jp203436e].
  • Cheng, Y.-T.; Huber, G.W. “Chemistry of Furan Conversion into Aromatics and Olefins over HZSM-5: A Model Biomass Conversion Reaction.” ACS Catal., 1, 611-628 (2011). [DOI:10.1021/cs200103j].
  • Jobic, H.; Santander, J.E.; Conner, W.C.; Wittaker, G.; Giriat, G.; Harrison, A.; Ollivier, J.; Auerbach, S.M. “Experimental Evidence of Selective Heating of Molecules Adsorbed in Nanopores under Microwave Radiation.” Phys. Rev. Letters, 106, 157401(1-4) (2011). [DOI:10.1103/PhysRevLett.106.157401].
  • Frenkel, A.I.; Yevick, A.; Cooper, C.; Vasic, R. “Modeling the Structure and Composition of Nanoparticles by Extended X-ray Absorption Fine-structure Spectroscopy.” Annual Rev. Anal. Chem., 4, 23-39 (2011). [DOI:10.1146/annurev-anchem-061010-113906]].
  • Salciccioli, M.; Yu, W.; Barteau, M.A.; Chen, J.G.; Vlachos, D.G. “Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments.” J. Amer. Chem. Soc., 133, 7996-8004 (2011). [DOI:10.1021/ja201801t].
  • Nikolla, E.; Roman-Leshkov, Y.; Moliner, M.; Davis, M.E. “One-pot’ Synthesis of 5-(Hydroxymethyl)furfural from Carbohydrates Using Tin-Beta Zeolite.” ACS Catal., 1, 408-410 (2011). [DOI:10.1021/cs2000544]].
  • Lonergan, W.W.; Xing, X.; Zheng, R.; Qi, S.; Huang, B.; Chen, J.G. “Low-temperature 1,3-Butadiene Hydrogenation over Supported Pt/3d/γ-Al2O3 Bimetallic Catalysts.” Catal. Today, 160, 61-69 (2011). [DOI:10.1016/j.cattod.2010.05.014].
  • Caratzoulas, S.; Vlachos, D.G. “Converting Fructose to 5-Hydroxymethylfurfural: A Quantum Mechanics/Molecular Mechanics Study of the Mechanism and Energetics.” Carbohydrate Res., 346, 664-672 (2011). [DOI:10.1016/j.carres.2011.01.029].
  • Carlson, T.R.; Cheng, Y.-T.; Jae, J.; and Huber, G.W. “Production of Green Aromatics and Olefins by Catalytic Fast Pyrolysis of Wood Sawdust.” Energy Environ. Sci., 4, 145-161 (2011). [DOI:10.1039/c0ee00341g].
  • Qi, S.; Cheney, B.A.; Zheng, R.; Lonergan, W.W.; Yu, W.; and Chen, J.G. “The Effects of Oxide Supports on the Low-temperature Hydrogenation Activity of Acetone over Pt/Ni Bimetallic Catalysts on SiO2, γ-Al2O3 and TiO2.” Appl. Catal. A: General, 393, 44-49 (2011). [DOI:10.1016/j.apcata.2010.11.023].

2010

  • Vlachos, D.G.; and Caratzoulas, S. “The Roles of Catalysis and Reaction Engineering in Overcoming the Energy and the Environment Crisis.” Chem. Eng. Sci., 65, 18-29 (2010). [DOI:10.1016/j.ces.2009.09.019].
  • Moliner, M.; Roman-Leshkov, Y.; and Davis, M.E. “Tin-containing Zeolites Are Highly Active Catalysts for the Isomerization of Glucose in Water.” Proc. Nat. Acad. Sci., 107, 6164-6168 (2010). [DOI:10.1073/pnas.1002358107].
  • Jayakumar, A.; Lee, S.; Hornes, A.; Vohs, J.M.; and Gorte, R.J. “A Comparison of Molten Sn and Bi for Solid Oxide Fuel Cell Anodes.” J. Electr. Soc., 157, B365-B369 (2010). [DOI:10.1149/1.3282443].
  • Foster, A.J.; and Lobo, R.F. “Identifying Reaction Intermediates and Catalytic Active Sites Through In-situ Characterization Techniques.” Chem. Soc. Rev., 39, 4783-4793 (2010). [DOI:10.1039/c0cs00016g].
  • Roman-Leshkov, Y.; Moliner, M.; Labinger, J.A.; and Davis, M.E. “Mechanism of Glucose Isomerization Using a Solid Lewis Acid Catalyst in Water.” Angew. Chemie – Int. Ed., 49, 8954-8957 (2010). [DOI:10.1002/anie.201004689].
  • Jayakumar, A.; Vohs, J.M.; and Gorte, R.J. “Molten-metal Electrodes for Solid Oxide Fuel Cells.” Ind. Eng. Chem. Res., 49, 10237-10241 (2010). [DOI:10.1021/ie100457t].
  • Wang, H.; Stamatakis, M.; Hansgen, D.A.; Caratzoulas, S.; and Vlachos, D.G. “Understanding Mixing of Ni and Pt in the Ni/Pt(111) Bimetallic Catalyst via Molecular Simulation and Experiments.” J. Chem. Phys., 133, 224503 (2010). [DOI:10.1063/1.3512644].
  • Salciccioli, M.; Chen, Y.; and Vlachos, D.G. “Density Functional Theory-derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-based Metals.” J. Phys. Chem. C, 114, 20155-20166 (2010). [DOI:10.1021/jp107836a].
  • Vlachos, D.G.; Chen, J.G.; Gorte, R.J.; Huber, G.W.; and Tsapatsis, M. “Catalysis Center for Energy Innovation for Biomass Processing: Research Strategies and Goals.” Catal. Letters, 140, 77-84 (2010). [DOI:10.1007/s10562-010-0455-4].