Density Functional Study on the Relaxation Structures and O_2 Adsorption of TiO_2(110) Surfaces

Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (5): 705-710. Previous Articles Next Articles

Original Articles

TiO2(110)面的弛豫结构及吸附O2的密度泛函研究

丁开宁;李俊篯;章永凡;王文峰;李奕

福州大学化学系

发布日期:2003-05-15

Density Functional Study on the Relaxation Structures and O_2 Adsorption of TiO_2(110) Surfaces

Ding Kaining;Li Junqian;Zhang Yongfan;Wang Wenfeng;Li Yi

Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry

Published:2003-05-15

Abstract

The relaxation configurations of perfect and defect surface of Ti02 ( 110) were studied by DFT/B3LYP method. Three structures that O2 adsorbed on TiO2(ll0) defect surface were optimized. Their adsorption energies, overlap populations and vibration frequences were calculated. The species induced after O2 adsorption were presumed. The results are in good agreement with the experiments.

Key words: TITANIUM DIOXIDE, OXYGEN, DFT, ADSORPTION, XRD, TPD

CLC Number:

O643

Cite this article

Ding Kaining;Li Junqian;Zhang Yongfan;Wang Wenfeng;Li Yi. Density Functional Study on the Relaxation Structures and O_2 Adsorption of TiO_2(110) Surfaces[J]. Acta Chimica Sinica, 2003, 61(5): 705-710.

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TiO2(110)面的弛豫结构及吸附O2的密度泛函研究

Density Functional Study on the Relaxation Structures and O_2 Adsorption of TiO_2(110) Surfaces

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