Coordination Number Principle for Cluster Modeling of Metal Oxides —— Ab initio Cluster Modeling of CO Chemisorption on ZnO

Abstract

Abstract: Coordination number principle for the cluster modeling of metal oxides has been proposed and investigated with a case study on the ZnO solid. According to this principle, one is recommended to choose a cluster model with as less dangling bonds as possible to model a metal oxide solid. Aseries of (ZnO)_n(n=3,4,5,6,10,13) bare clusters have been chosen, by following the coordination number principle, to model the surface sites on ZnO (0001) and (1010) surfaces. HFcalculations for COadsorption on these bare cluster models give reasonable predictions for the CO/ZnO chemisorption system. It can also be found that consideration of electrons correlation will further improve the reliability of the above cluster modeling.

Key words: Cluster modeling, Cluster-surface analogy, Coordination number principle, Ab initio calculation, Chemisorption

CLC Number:

O641.2

TrendMD:

LÜ Xin, XU Xin, WANG Nan-Qin, ZHANG Qian-Er . Coordination Number Principle for Cluster Modeling of Metal Oxides —— Ab initio Cluster Modeling of CO Chemisorption on ZnO[J]. Chem. J. Chinese Universities, 1998, 19(5): 783.

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Coordination Number Principle for Cluster Modeling of Metal Oxides —— Ab initio Cluster Modeling of CO Chemisorption on ZnO

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