CH4 dissociation on Ni surfaces:: Density functional theory study

被引：62

作者：

Wang, Sheng-Guang

Cao, Dong-Bo

Li, Yong-Wang

Wang, Jianguo

Hao, Haijun

机构：

[1] Univ Rostock, Leibniz Inst Katalyse EV, D-18059 Rostock, Germany

[2] Chinese Acad Sci, State Key Lab Coal Convers, Inst Coal Chem, Taiyuan 030001, Shanxi, Peoples R China

来源：

SURFACE SCIENCE | 2006年 / 600卷 / 16期

关键词：

chemisorption; density functional theory; nickel; CH4; dissociation;

D O I：

10.1016/j.susc.2006.06.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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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页码：3226 / 3234

页数：9

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