Density functional theory study of CO adsorption on the Fe(111) surface

被引：34
作者：
Chen, YH
Cao, DB
Jun, Y
Li, YW
Wang, JG
Jiao, HJ [1 ]
机构：
[1] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China
[2] Jinan Univ, Dept Chem, Guangzhou 510632, Peoples R China
[3] Univ Rostock, Leibniz Inst Organ Katalyse, D-18055 Rostock, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 400卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2004.10.079
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：
A systematic study of CO adsorption on the Fe(111) surface at different coverage is carried out with density functional theory. At 1/3 and 1/2 monolayer (ML) coverage, the shallow-hollow adsorption is the most stable site, while both shallow-hollow and bridge adsorption can coexist at 1 ML. Energetically, the bridge site rather than the suggested deep-hollow represents the reasonable adsorption configuration. In contrast, bent CO on-top and triply capping adsorptions are the most favored forms at 2 ML. The binding mechanism of CO on the Fe(111) surface is also analyzed. (C) 2004 Elsevier B.V. All rights reserved.
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收藏
页码：35 / 41
页数：7
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