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2008, Vol. 29 Issue (8) :683-686     DOI:
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Density Functional Theory Study of CO Catalytic Oxidation on Pt(111) and Pt3Ni(111) Surfaces
SU Haiyan1,2, LI Weixue1*, BAO Xinhe1*
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 and CO oxidation on Pt(111) and Pt3Ni(111) surfaces were studied systematically by density functional theory calculations. Compared with CO and O adsorption on the Pt(111) surface, adsorption on the Pt3Ni(111) surface is slightly destabilized for CO but stabilized significantly for O. Both surfaces have similar reactivity for CO oxidation. The presence of surface Ni atoms stabilizes oxygen not only at the initial state but also at the transition state on the Pt3Ni(111) surface.
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LI Weixue
BAO Xinhe
Keywordsdensity functional theory   carbon monoxide   oxidation   platinum   nickle     
Received 2008-08-25; published 2008-08-25
Cite this article:   
SU Haiyan;LI Weixue*;BAO Xinhe*.Density Functional Theory Study of CO Catalytic Oxidation on Pt(111) and Pt3Ni(111) Surfaces[J]  , 2008,V29(8): 683-686
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