Journal of Jishou University(Natural Sciences Edition)

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Review of Theoretical Research on Rutile TiO2(011) Surface

YUAN Feng,LU Shixiang   

  1. (1.School of Mechanical Engineering,Jinzhong University,Jinzhong 030619,Shanxi China;2.School of Chemistry,Beijing Institute of Technology,Beijing 100081,China)
  • Online:2017-07-25 Published:2017-08-01


The recent research on the rutile TiO2(011) surface based on first-principles density function theory (DFT) calculations is reviewed.This review starts with the necessity of research on rutile TiO2(011) and the research progress on its surface,introduces the electronic structure and the optical properties of its surface,and indicates that rutile TiO2(011) surface has great responsiveness for visible light.Then,this review presents the vacancies and impurities of the rutile TiO2(011),indicating that the H adsorption and O vacancy on the rutile TiO2(011) surface obviously enhance the optical absorptions in the infrared areas.On this basis,some theoretical data which cannot be obtained from conventional experiments are provided,which makes up for insufficient experiments in micro fields.Finally,the review indicates the research prospect.

Key words: rutile TiO2(011) surface, density functional theory, electronic properties, optical properties

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