Density Functional Study of the Properties of CO Adsorption on SnO2(110) Surface

Chem. J. Chinese Universities

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Density Functional Study of the Properties of CO Adsorption on SnO₂(110) Surface

XUE Yan-Bing^1,2*, TANG Zhen-An¹

1. School of Electronic and Information Engineering, Dalian University of Technology, Dalian 116024, China;
2. School of Electronics and Information Engineering, Dalian Jiaotong University, Dalian 116028, China

Received:2008-02-28 Revised:1900-01-01 Online:2009-03-10 Published:2009-03-10
Contact: XUE Yan-Bing

Abstract

Abstract: Based on density functional theory in the generalized gradient approximation, together with the total energy plane-wave Pseudopotential, adopted a six-layers periodic slab model, four modes of CO adsorption on SnO₂ (110) surface were calculated and the surface property modifications due to CO adsorption were investigated. The results indicate that the most stable adsorption mode is associated to the CO with the C-end oriented to the five-coordinated Sn ion, and this adsorption mode improves the relaxation of the surface. The distribution of the electronic states of surface has no remarkable change after CO adsorption, but the Fermi level has 1.06 eV shift to a high-energy direction. Adsorption resulted in a 0.07 electron transfer from CO molecule to the surface, which causes the decrease of the surface resistance. The present results favor the surface conduc-tance model of the sensitive mechanism of gas sensors.

Key words: Gas sensor, Adsorption, Density functional theory, Density of state

CLC Number:

O641

TrendMD:

XUE Yan-Bing^1,2*, TANG Zhen-An¹. Density Functional Study of the Properties of CO Adsorption on SnO₂(110) Surface
[J]. Chem. J. Chinese Universities, doi: .

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Density Functional Study of the Properties of CO Adsorption on SnO₂(110) Surface

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