Ch4 dissociation on Ni surfaces : Density functional theory study

CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on th...

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Bibliographic Details
Published in:Surface science 2006-08, Vol.600 (16), p.3226-3234
Main Authors: WANG, Sheng-Guang, CAO, Dong-Bo, LI, Yong-Wang, JIANGUO WANG, HAIJUN JIAO
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Physics
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Summary:CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on the basis of the computed chemisorption energies. Ni(100) is the most preferred surface for CH4 dissociation, compared to Ni(110) and the widely investigated Ni(111).
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2006.06.008