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Citation: Lv Xin, Xu Xin, Wang Nan-Qin, Liao Meng-Sheng, Zhang Qian-Er. Cluster Modelling of CO Chemisorption on Cu/ZnO[J]. Acta Physico-Chimica Sinica, ;1997, 13(11): 1005-1009. doi: 10.3866/PKU.WHXB19971109 shu

Cluster Modelling of CO Chemisorption on Cu/ZnO

1.
State Key Laboratory for Physical Chemistry of Solid Surfaces;Department of Chemistry,Institute of Physical Chemistry,Xiamen University,Xiamen 361005

Received Date: 21 March 1997
Available Online: 15 November 1997

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 od accordance with the experimental outcome.
- Chemisorption,
- Cu/ZnO,
- CO,
- Cluster modelling,
- DFT,
- Ab initio
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