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题名: A density functional theory study on co-adsorption of CO and O on Rh(111) surface
作者: Yang Mingmei1, 2;  Bao Xinhe1;  Li Weixue1
关键词: density functional theory ;  carbon monoxide ;  oxygen ;  adsorption ;  chemical shift
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2008
卷: 29, 期:1, 页:75-80
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: 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.
关键词[WOS]: ADSORPTION ;  EXCHANGE ;  PHASES
语种: 英语
WOS记录号: WOS:000253178100016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140850
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 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

Recommended Citation:
Yang Mingmei,Bao Xinhe,Li Weixue. A density functional theory study on co-adsorption of CO and O on Rh(111) surface[J]. CHINESE JOURNAL OF CATALYSIS,2008,29(1):75-80.
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