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

Bin Jiang,‡a   Rui Liu,‡b   Jun Li,a   Daiqian Xie,*c   Minghui Yang*b  and  Hua Guo*a  
Author affiliations

* Corresponding authors

a Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico, USA
E-mail: hguo@unm.edu

b Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China
E-mail: yangmh@wipm.ac.cn

c Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
E-mail: dqxie@nju.edu.cn

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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Article information

https://doi.org/10.1039/C3SC51040A
Submitted
18 Apr 2013
Accepted
28 May 2013
First published
28 May 2013
Chem. Sci., 2013,4, 3249-3254
Article type
Edge Article
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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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