Study of NO Adsorption on TiO2(110) Surface by Molecular Orbital Theory

Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (11): 1023-1027. Previous Articles Next Articles

Original Articles

用分子轨道理论研究NO气体在TiO₂表面吸附

汪洋*^{1 2}

(¹兰州交通大学光电技术与智能控制教育部重点实验室兰州 730070)
(²浙江大学金属材料研究所杭州 310027)

投稿日期:2004-06-23 修回日期:2005-02-17 发布日期:2010-12-10
通讯作者: 汪洋

Study of NO Adsorption on TiO₂(110) Surface by Molecular Orbital Theory

WANG Yang*^1,2

(¹ Key Laboratory of Photoelectric Technology and Intelligent Control, Lanzhou Jiaotong University, Lanzhou 730070)
(² Institute of Metal Material, Zhejiang University, Hangzhou 310027)

Received:2004-06-23 Revised:2005-02-17 Published:2010-12-10
Contact: WANG Yang

Abstract

The results of the NO adsorption on the TiO₂(110) surface indicate the intensity exchange of the desorption gas. The clusters of the NO adsorption on the TiO₂(110) were calculated with the molecular orbital theory of MOPAC and Gaussian, and the charge distribution and energy level of the TiO₂(110) clusters were investigated. The stable NO adsorption on TiO₂ surface was suggested.

Key words: nitrogen oxide, titanium dioxide, adsorption, desorption, molecular orbital theory

Cite this article

WANG Yang*^1,2. Study of NO Adsorption on TiO₂(110) Surface by Molecular Orbital Theory[J]. Acta Chimica Sinica, 2005, 63(11): 1023-1027.

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用分子轨道理论研究NO气体在TiO₂表面吸附

Study of NO Adsorption on TiO₂(110) Surface by Molecular Orbital Theory

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用分子轨道理论研究NO气体在TiO2表面吸附