CO methanation on Ni(111) and modified Ni3Al(111) surfaces:: A first-principle study

被引：11
|
作者：
Zhang, A. H.
Zhu, Jing [1 ]
Duan, W. H.
机构：
[1] Tsinghua Univ, Dept Mat Sci & Engn, Beijing 100084, Peoples R China
[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
来源：
SURFACE SCIENCE | 2007年 / 601卷 / 02期
关键词：
CO; methanation; density functional calculations;
D O I：
10.1016/j.susc.2006.10.009
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：
The adsorption energies of intermediates in CO methanation on the modified Ni3Al(111) surface and the Ni(111) surface are calculated using density functional theory. A microkinetic analysis based on the calculated adsorption energies is performed to explain the different kinetics of CO methanation catalyzed by Ni3Al and Ni powders. The electronic structures of different atoms on the modified Ni3Al surface are also presented, and correlate well with the adsorption energies and geometries. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：475 / 478
页数：4
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