OF07 Structures, Mechanisms, and Kinetics of Selective Oxidation and Ammoxidation of Propane Over the M1 and M2 Phases of MoVNbTeOx Catalysts

Monday, June 6, 2011: 11:40 AM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
William A. Goddard III, Chemistry, California Institute of Technology, Pasadena, CA
The ReaxFF reactive force field is used to resolve the Rietveld analyses of the M1 and M2 phases of the MoVNbTeOx propane oxidation catalyst into a supercell with whole atoms. We use ReaxFF to extract the reaction mechanism for the selective ammoxidation reaction on the surfaces of these two phases

Extended Abstracts:

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