Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (11): 1005-1009.doi: 10.3866/PKU.WHXB19971109

• ARTICLE • Previous Articles     Next Articles

Cluster Modelling of CO Chemisorption on Cu/ZnO

Lv Xin,Xu Xin,Wang Nan-Qin,Liao Meng-Sheng,Zhang Qian-Er   

  1. State Key Laboratory for Physical Chemistry of Solid Surfaces;Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005
  • Received:1997-03-21 Revised:1997-05-09 Published:1997-11-15
  • Contact: Xu Xin

Abstract:

The Chemisorption of Co on the Zn(Ⅱ) and Cu(Ⅰ) sites presenting on the Cu/ZnO(0001) surface has been studied with DFT method and HF method. While HF calculations underestimate the M-CO bonding, and give a wrong order of the M-CO(M=Zn(Ⅱ), Cu(Ⅰ)) bond strength, MP2 and DFT calculations give a rather realistic description for the chemisorption systems. Our theoretical prediction of IR spectroscopy of the Co/Cu/ZnO system is in good accordance with the experimental outcome.

Key words: Chemisorption, Cu/ZnO, CO, Cluster modelling, DFT, Ab initio