CH4 dissociation on Ni surfaces: Density functional theory study |
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| Authors: | Sheng-Guang Wang Yong-Wang Li Haijun Jiao |
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| Affiliation: | a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, PR China
b Leibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany |
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| Abstract: | 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(1 1 1), Ni(1 0 0) and Ni(1 1 0) was located on the basis of the computed chemisorption energies. Ni(1 0 0) is the most preferred surface for CH4 dissociation, compared to Ni(1 1 0) and the widely investigated Ni(1 1 1). |
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| Keywords: | Chemisorption Density functional theory Nickel CH4 dissociation |
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