Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (11): 1728-1732.doi: 10.3866/PKU.WHXB20071114

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Theoretical Study on the Behavior of CO Chemisorption on Low-index Platinum Surfaces

REN Yun-Peng; LU Yu-Xiang; LOU Qi   

  1. Department of Materials Engineering, China University of Petroleum, Dongying 257061, Shandong Province, P. R. China
  • Received:2007-05-30 Revised:2007-07-31 Published:2007-11-01
  • Contact: LU Yu-Xiang

Abstract: Generalized gradient approximation (GGA) of the density function theory (DFT) was applied to investigate the structure of CO chemisorption on low-index platinum surfaces. Many properties including chemisorption energy, bond lengths of C—O and C—Pt, population analysis, and density of state were calculated by CASTEP-module of Materials Studio package. It was shown that when the coverage was 0.25 ML (monolayer), the preference sites of CO chemisorption on Pt were the bridge site of Pt(100), short bridge site of Pt(110) and hcp hollowsite of Pt(111), the chemisorption energies were 2.11, 2.37 and 1.96 eV, respectively. There existed electron transfer between CO molecule and Pt atoms during the adsorption. After adsorption, C—O bond was weaken, its bond length was longer than before, the interactions of inner Pt atoms were weaken too. The population of the first layer Pt atoms on surface was reduced obviously. According to DOS analysis, some mixing of the 4σ, 1π, 5σ, 2π molecular orbitals with metal states was observed.

Key words: DFT, Platinum, Low-index surfaces, CO, Chemisorption


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