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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (5): 705-710. 上一篇    下一篇

研究论文

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   

  1. 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   

  1. Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry
  • Published:2003-05-15

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899

被引次数

3

采用DFT／B3LYP方法研究了TiO2(110)的完整和氧缺陷表面的弛豫构型，并对 O2在氧缺陷表面的三种可能吸附构型进行了优化，计算了它们的吸附能、振动频率 和重叠布居．分析并预测了吸附后可能产生的物种．本文的计算结果与XPS，TPD和 ELS等实验吻合．

关键词: 二氧化钛, 氧, 密度泛函理论, 吸附, X射线衍射分析, 程序生温脱附

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

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