Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 83.

• Articles • Previous Articles     Next Articles

DFT Study of the Electronic Structure in As(Ⅴ), Zn(Ⅱ)/TiO2 System

XIA Shu-Wei1, MA Xiao-Nan1,2, YU Liang-Min1, PAN Gang2*   

  1. 1. Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, Qingdao 26600, China;
    2. State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Science, Chinese Academy of Science, Beijing 100085, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: PAN Gang. E-mail: gpan@mail.rcees.ac.cn
  • Supported by:

    国家自然科学基金(批准号: 20677053)和新世纪优秀人才支持计划(批准号: 070783)资助.

Abstract:

Adsorbed species(DC double corner, SC single corner and SE single edge) in As(Ⅴ)-TiO2 and Zn(Ⅱ)-TiO2 system were calculated with DFT method to describe their electronic structural characters. The natural bond orbital analysis indicate that some obvious differences of the adsorption bonding mechanism were existed between As(Ⅴ) and Zn(Ⅱ) species on TiO2 surface. For As(Ⅴ), it tend to form stable As—O σ bond with O atom of TiO2 surface, but Zn(Ⅱ) always link with surface in a incompact style. The differences make the electronic delocalized degree of As(Ⅴ) adsorbed species being higher than Zn(Ⅱ), and it further results in a series differences with two system: vibrational spectra, charge distribution and the component of frontier orbital, etc.

Key words: As(Ⅴ); Zn(Ⅱ); Electronic structure; Density functional theory

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