A density functional theory study on co-adsorption of CO and O on Rh(111) surface

被引：0

作者：

Yang Mingmei ^{[1
,2
]}

Bao Xinhe ^{[1
]}

Li Weixue ^{[1
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

[2] Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

来源：

CHINESE JOURNAL OF CATALYSIS | 2008年 / 29卷 / 01期

关键词：

density functional theory; carbon monoxide; oxygen; adsorption; chemical shift;

D O I：

暂无

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

CO and O adsorption and co-adsorption on Rh(111) surfaces were studied by density functional theory calculations. Three types of co-adsorption systems, (2 X 2)-(CO+ O), (2 X 2)-(2CO+ O), and (2 X 2)-(CO+ 2O), were considered from energy, geometry, work function, and chemical shift points of view. The interactions between CO and O are repulsive, which is explained in terms of bonding competition. The calculated chemical shift of CO and O agrees well with experimental studies, which convince that it is a powerful method to predict the adsorption from theoretical chemical shifts.

引用

页码：75 / 80

页数：6

共 17 条

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