Development and application of a ReaxFF reactive force field for oxidative dehydrogenation on vanadium oxide catalysts

Kimberly Chenoweth, Adri C.T. Van Duin, Petter Persson, Mu Jeng Cheng, Jonas Oxgaard, William A. Goddard

研究成果: Article同行評審

95 引文 斯高帕斯(Scopus)

摘要

We have developed a new ReaxFF reactive force field to describe accurately reactions of hydrocarbons with vanadium oxide catalysts. The ReaxFF force field parameters have been fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems. We find that ReaxFF reproduces accurately the QM training set for structures and energetics of small clusters. Most important is that ReaxFF describes accurately the energetics for various oxidation states of the condensed phases, including V2O5, VO2, and V2O3 in addition to metallic V (V0). To demonstrate the capability of the ReaxFF force field for describing catalytic processes involving vanadium oxides, we performed molecular dynamics (MD) simulation for reactions of a gas of methanol exposed to the (001) surface of V2O5. We find that formaldehyde is the major product, in agreement with experiment. These studies find that water desorption from surface VIII sites is facilitated by interlayer bonding.

原文English
頁(從 - 到)14645-14654
頁數10
期刊Journal of Physical Chemistry C
112
發行號37
DOIs
出版狀態Published - 2008 九月 18

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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