C-H bond activation over metal oxides: A new insight into the dissociation kinetics from density functional theory

H.Y. Li, Y.L. Guo, Y. Guo, G.Z. Lu, Peijun Hu

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

The C-H activation on metal oxides is a fundamental process in chemistry. In this paper, we report a density functional theory study on the process of the C-H activation of CH4 on Pd(111), Pt(111), Ru(0001), Tc(0001), Cu(111), PdO(001), PdO(110), and PdO(100). A linear relationship between the C-H activation barrier and the chemisorption in the dissociation final state on the metal surfaces is obtained, which is consistent with the work in the literature. However, the relationship is poor on the metal oxide surfaces. Instead, a strong linear correlation between the barrier and the lattice O-H bond strength is found on the oxides. The new linear relationship is analyzed and the physical origin is identified. (c) 2008 American Institute of Physics.
Original languageEnglish
Article number051101
JournalJournal of Chemical Physics
Volume128 (5)
Issue number5
DOIs
Publication statusPublished - Feb 2008

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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