物理化学学报 >> 1997, Vol. 13 >> Issue (11): 1005-1009.doi: 10.3866/PKU.WHXB19971109

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CO在Cu/ZnO上吸附的簇模型研究

吕鑫,徐昕,王南钦,廖孟生,张乾二   

  1. 固体表面化学国家重点实验室，厦门大学化学系，物理化学研究所，厦门 361005
  • 收稿日期:1997-03-21 修回日期:1997-05-09 发布日期:1997-11-15
  • 通讯作者: 徐昕

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

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摘要：

采用DFT方法和HF方法对CO在Cu／ZnO催化剂上的Zn（Ⅱ）和Cu（Ⅰ）表面位上的吸附行为进行了比较研究.结果表明：HF方法给出了较弱的M-CO（M＝Zn（Ⅱ），Cu（Ⅰ））表面吸附键描述，但无法正确预测其强弱顺序，MP2方法与DFT方法则给出与实验事实一致的描述. 文章还对CO／铜基催化剂吸附体系的IR光谱进行了合理的理论预测.

关键词: Cu/ZnO, CO, 化学吸附, 簇模型, 密度泛函, 从头算

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