Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (02): 144-148.doi: 10.3866/PKU.WHXB20040207

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Study of Microdynamics for CO Adsorbing on Pt Low-index Surfaces

Jia Hong-Ying;Wang Ze-Xin   

  1. College of Chemistry and Material Science, Shandong Normal University, Jinan 250014
  • Received:2003-06-18 Revised:2003-09-26 Published:2004-02-15
  • Contact: Wang Ze-Xin

Abstract: On the basis of 5-MP semiempirical method used to deal with the interaction between atoms and metal surfaces, an extended LEPS potential between CO and Pt surface has been constructed. The adsorption mechanism of CO on three Pt low-index surfaces was investigated by the extended LEPS potential. We reproduce well the experimental data of the adsorption sites, the adsorption geometry, the binding energy and the eigenvibration for CO on Pt surfaces. We also evaluate some unreasonable experimental data in the literatures and predict the following important information that has not been observed: on Pt (100),an 1 962.60 cm-1 frequency in fourfold hollow site; and on Pt (110),the C-O and Pt-C distances as 115.1,147 pm, respectively have been predicted.

Key words: The extended LEPS potential, Adsorption, Transition metal, Low-index surfaces