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

William A. Goddard, Kimberly Chenoweth, Sanja Pudar, Adri C.T. Van Duin, Mu Jeng Cheng

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2-18
Number of pages17
JournalTopics in Catalysis
Volume50
Issue number1-4
DOIs
Publication statusPublished - 2008 Nov

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

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