Density Functional Theory Study of CO Catalytic Oxidation on Pt(111) and Pt3Ni(111) Surfaces

Abstract

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.

Key words: density functional theory, carbon monoxide, oxidation, platinum, nickle

SU Haiyan;LI Weixue*;BAO Xinhe*. Density Functional Theory Study of CO Catalytic Oxidation on Pt(111) and Pt3Ni(111) Surfaces[J]. Chinese Journal of Catalysis, 2008, 29(8): 683-686.

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https://www.cjcatal.com/EN/Y2008/V29/I8/683

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Density Functional Theory Study of CO Catalytic Oxidation on Pt(111) and Pt3Ni(111) Surfaces

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