Jump to main content
Jump to site search

Issue 8, 2013
Previous Article Next Article

Mode selectivity in methane dissociative chemisorption on Ni(111)

Author affiliations

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)

Back to tab navigation

Supplementary files

Article information


Submitted
18 Apr 2013
Accepted
28 May 2013
First published
28 May 2013

Chem. Sci., 2013,4, 3249-3254
Article type
Edge Article

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

Social activity

Search articles by author

Spotlight

Advertisements