A first principles study of methanol decomposition on Pd(111): Mechanisms for O-H bond scission and C-O bond scission

C.J. Zhang, Peijun Hu

Research output: Contribution to journalArticlepeer-review

78 Citations (Scopus)

Abstract

There is some dispute as to whether methanol decomposition occurs by O-H bond scission or C-O bond scission. By carrying out density functional theory calculations, we investigate both scenario of the reaction pathways of methanol decomposition on a Pd(111) surface. It is shown that the O-H bond scission pathway is much more energetically favorable than the C-O bond scission pathway. The high reaction barrier in the latter case is found to be due to the poor bonding abilities of CH3 and OH with the surface at the reaction sites. (C) 2001 American Institute of Physics.
Original languageEnglish
Pages (from-to)7182-7186
Number of pages5
JournalJournal of Chemical Physics
Volume115
Issue number15
Publication statusPublished - 15 Oct 2001

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Fingerprint Dive into the research topics of 'A first principles study of methanol decomposition on Pd(111): Mechanisms for O-H bond scission and C-O bond scission'. Together they form a unique fingerprint.

Cite this