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A density functional theory study on co-adsorption of CO and O on Rh(111) surface
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
2008
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
关键词[WOS]ADSORPTION ; EXCHANGE ; PHASES
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.
语种英语
WOS记录号WOS:000253178100016
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140850
专题中国科学院大连化学物理研究所
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
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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.
APA Yang Mingmei,Bao Xinhe,&Li Weixue.(2008).A density functional theory study on co-adsorption of CO and O on Rh(111) surface.CHINESE JOURNAL OF CATALYSIS,29(1),75-80.
MLA Yang Mingmei,et al."A density functional theory study on co-adsorption of CO and O on Rh(111) surface".CHINESE JOURNAL OF CATALYSIS 29.1(2008):75-80.
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