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Issue 8, 2013
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Mode selectivity in methane dissociative chemisorption on Ni(111)

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Abstract

Dissociative chemisorption of CH4 on transition-metal surfaces, representing the rate-limiting step in methane steam reforming, has been shown experimentally to be strongly mode selective. To understand the mode selectivity, a twelve-dimensional global potential energy surface is developed for CH4 interacting with a rigid Ni(111) surface based on a large number of density functional theory points. The reaction dynamics is investigated using an eight-dimensional quantum model, which includes representatives of all four vibrational modes of methane. After correcting for surface effects, key experimental observations, including the mode selectivity, are well reproduced. These theoretical results, along with mechanistic analysis, provide insights into this industrially important heterogeneous reaction.

Graphical abstract: Mode selectivity in methane dissociative chemisorption on Ni(111)

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Publication details

The article was received on 18 Apr 2013, accepted on 28 May 2013 and first published on 28 May 2013


Article type: Edge Article
DOI: 10.1039/C3SC51040A
Citation: Chem. Sci., 2013,4, 3249-3254
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    Mode selectivity in methane dissociative chemisorption on Ni(111)

    B. Jiang, R. Liu, J. Li, D. Xie, M. Yang and H. Guo, Chem. Sci., 2013, 4, 3249
    DOI: 10.1039/C3SC51040A

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