The possibility of single C-H bond activation in CH4 on a MoO3-supported Pt catalyst: A density functional theory study

C.J. Zhang, Peijun Hu

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Methane activation is a crucial step in the conversion of methane to valuable oxygenated products. In heterogeneous catalysis, however, methane activation often leads to complete dissociation: If a catalyst can activate the first C-H bond in CH4, it can often break the remaining C-H bonds. In this study, using density functional theory, we illustrate that single C-H bond activation in CH4 is possible. We choose a model system which consists of isolated Pt atoms on a MoO3(010) surface. We find that the Pt atoms on this surface can readily activate the first C-H bond in methane. The reaction barrier of only 0.3 eV obtained in this study is significantly lower than that on a Pt(111) surface. We also find, in contrast to the processes on pure metal surfaces, that the further dehydrogenation of methyl (CH3) is very energetically unfavorable on the MoO3-supported Pt catalyst. (C) 2002 American Institute of Physics.
Original languageEnglish
Pages (from-to)4281-4285
Number of pages5
JournalJournal of Chemical Physics
Volume116 (10)
Issue number10
DOIs
Publication statusPublished - 08 Mar 2002

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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