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2008, Vol. 29 Issue (1) :75-80     DOI:
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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*
1 State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, Liaoning, China; 2 Graduate University of Chinese Academy of Sciences, Beijing 100049, China

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Abstract CO and O adsorption and co-adsorption on Rh(111) surfaces were studied by density functional theory calculations. Three types of co-adsorption systems, (2×2)-(CO+O), (2×2)-(2CO+O), and (2×2)-(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.
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BAO Xinhe
LI Weixue
Keywordsdensity functional theory   carbon monoxide   oxygen   adsorption   chemical shift     
Received 2008-01-25; published 2008-01-25
Cite this article:   
YANG Mingmei;BAO Xinhe;LI Weixue*.A Density Functional Theory Study on Co-adsorption of CO and O on Rh(111) Surface[J]  , 2008,V29(1): 75-80
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