Semirigid vibrating rotor target model for CH4 dissociation on a Ni(111) surface

Yun Xiang, John Zhang, Dun Y. Wang

Research output: Contribution to journalArticle

Abstract

The basic SVRT model was used to study dissociative chemisorption of methane at the atop site on Ni(111). It was found that the dissociation probability of methane is a strongly increasing function of the incident kinetic energy. The dissociation probability was substantially enhanced by excitation of the C-H stretching vibration, the reaction threshold being reduced by about 0.36 eV upon the v=0-1 excitation. Furthermore, the dissociation probability was found to be strongly dependent on the initial rotational orientation as characterized by a combination of the three quantum numbers (jkm).

Original languageEnglish (US)
Pages (from-to)7698-7704
Number of pages7
JournalJournal of Chemical Physics
Volume117
Issue number16
DOIs
StatePublished - Oct 22 2002

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rotors
Rotors
Methane
dissociation
methane
Chemisorption
Kinetic energy
chemisorption
quantum numbers
Stretching
excitation
kinetic energy
vibration
thresholds

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Semirigid vibrating rotor target model for CH4 dissociation on a Ni(111) surface. / Xiang, Yun; Zhang, John; Wang, Dun Y.

In: Journal of Chemical Physics, Vol. 117, No. 16, 22.10.2002, p. 7698-7704.

Research output: Contribution to journalArticle

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