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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (11): 1023-1027. 上一篇    下一篇

研究论文

用分子轨道理论研究NO气体在TiO2表面吸附

汪洋*1 2   

  1. (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. (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

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根据一氧化氮(NO)气体在二氧化钛(TiO2)表面吸附和脱附的实验结果, 揭示了气体脱附量的变化规律. 利用MOPAC 和GAUSSIAN分子轨道理论计算了在TiO2(110)表面上吸附NO分子的原子簇模型, 电荷分布以及原子簇的能级, 推断了NO在TiO2(110)表面吸附的稳定性.

关键词: 一氧化氮, 二氧化钛, 吸附, 脱附, 分子轨道理论

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