Topics in Catalysis

, Volume 50, Issue 1, pp 2–18

Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts

  • William A. GoddardIII
  • Kimberly Chenoweth
  • Sanja Pudar
  • Adri C. T. van Duin
  • Mu-Jeng Cheng
Original Paper

DOI: 10.1007/s11244-008-9096-x

Cite this article as:
Goddard, W.A., Chenoweth, K., Pudar, S. et al. Top Catal (2008) 50: 2. doi:10.1007/s11244-008-9096-x

Abstract

In order to determine the chemical mechanism for the (amm)oxidation of propane and propene on multi-metal 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.

Keywords

Multi-metal oxideMMOBismuth molybdateMoVTeNbOVanadium oxideReaxFFReactive force fieldQuantum mechanicsReaction mechanismsCatalysis

Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  • William A. GoddardIII
    • 1
  • Kimberly Chenoweth
    • 1
  • Sanja Pudar
    • 1
  • Adri C. T. van Duin
    • 1
  • Mu-Jeng Cheng
    • 1
  1. 1.Materials and Process Simulation Center (139-74)California Institute of TechnologyPasadenaUSA