P-Tu-54 Quantum Chemistry Studies of Selective Fructose Dehydration on H-ZSM5

Tuesday, June 7, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Lei Cheng1, Larry A. Curtiss1, Rajeev Assary Assarry2, Jeffrey Greeley3, Torsten Kerber4 and Joachim Sauer5, (1)Materials Science Division, Argonne National Laboratory, Argonne, IL, (2)Department of Chemical & Biological Engineering, Northwestern University, Evanston, (3)Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL, (4)Institut fur chemie, Humboldt-Universitat zu Berlin, Berlin, Germany, (5)Institut für Chemie, Humboldt-Universität zu Berlin, 10099 Berlin, Germany
In this work, we studied H-ZSM5 as a solid catalyst for dehydration of fructose using DFT method with semi-empirical dispersion correction as well as higher level MP2 correction. Dispersion interaction was also found to have great effect on reaction energies as well as affecting the reaction intermediate structures.

Extended Abstracts:

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