期刊
SURFACE SCIENCE
卷 600, 期 16, 页码 3226-3234出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2006.06.008
关键词
chemisorption; density functional theory; nickel; CH4 dissociation
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 CHx delta- 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). (c) 2006 Elsevier B.V. All rights reserved.
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