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Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts

Goddard, William A., III and Chenoweth, Kimberley and Pudar, Sanja and van Duin, Adri C. T. and Cheng, Mu-Jeng (2008) Structures, mechanisms, and kinetics of selective ammoxidation and oxidation of propane over multi-metal oxide catalysts. Topics in catalysis, 50 (1-4). pp. 2-18. ISSN 1022-5528. doi:10.1007/s11244-008-9096-x.

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In order to determine the chemical mechanism for the (amm)oxidation of propane and propene on multimetal oxide (MMO) catalysts, we have carried out quantum mechanical (QM) calculations for model reactions on small clusters that we have used to train the parameters for the ReaxFF reactive force field, which enables molecular dynamics (MD) simulations for reactions on the complex reconstructed surfaces of MMO. We report here insights from the QM on the reaction mechanisms of selective(amm)oxidation of propene on bismuth molybdate catalysts and the oxidative dehydrogenation of propane on vanadium oxide catalysts. We also report the application of ReaxFF to predict the stable surfaces of the M1 phases of the MoVTeNbO catalysts.

Item Type:Article
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URLURL TypeDescription ReadCube access
Goddard, William A., III0000-0003-0097-5716
van Duin, Adri C. T.0000-0002-3478-4945
Cheng, Mu-Jeng0000-0002-8121-0485
Additional Information:© 2008 Springer Science+Business Media, LLC. Published online: 10 June 2008. We thank Dr. Robert Grasselli for continued encouragement and helpful discussions. The computers used in these projects were provided by ARO-DURIP and ONR-DURIP grants. Partial support was also provided by DOE (DE-AC02-06CH11357 and DE-PS36-03GO93015).
Funding AgencyGrant Number
Army Research Office (ARO)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Department of Energy (DOE)DE-AC02-06CH11357
Department of Energy (DOE)DE-PS36-03GO93015
Subject Keywords:Multi-metal oxide; MMO; Bismuth molybdate; MoVTeNbO; Vanadium oxide; ReaxFF; Reactive force field; Quantum mechanics; Reaction mechanisms; Catalysis.
Issue or Number:1-4
Record Number:CaltechAUTHORS:GODtic08
Persistent URL:
Official Citation:Goddard, W.A., Chenoweth, K., Pudar, S. et al. Top Catal (2008) 50: 2. doi:10.1007/s11244-008-9096-x
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:13556
Deposited On:16 Jun 2009 18:43
Last Modified:08 Nov 2021 22:38

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