中国物理B ›› 2010, Vol. 19 ›› Issue (8): 87103-087103.doi: 10.1088/1674-1056/19/8/087103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study on anatase TiO2 codoped with nitrogen and praseodymium

高攀, 吴晶, 柳清菊, 周文芳   

  1. Yunnan Key Laboratory of Nanomaterials & Technology, Yunnan University, Kunming 650091, China
  • 收稿日期:2009-12-09 修回日期:2010-02-02 出版日期:2010-08-15 发布日期:2010-08-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 50862009), the New Century Excellent Talents in University of the Ministry of Education, China (Grant No. NCET-04-0915), and the Natural Science Foundation of Yunnan Province of China (Grant No. 2005E007M).

First-principles study on anatase TiO2 codoped with nitrogen and praseodymium

Gao Pan(高攀), Wu Jing(吴晶), Liu Qing-Ju(柳清菊)†, and Zhou Wen-Fang(周文芳)   

  1. Yunnan Key Laboratory of Nanomaterials & Technology, Yunnan University, Kunming 650091, China
  • Received:2009-12-09 Revised:2010-02-02 Online:2010-08-15 Published:2010-08-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 50862009), the New Century Excellent Talents in University of the Ministry of Education, China (Grant No. NCET-04-0915), and the Natural Science Foundation of Yunnan Province of China (Grant No. 2005E007M).

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摘要： The crystal structures, electronic structures and optical properties of nitrogen or/and praseodymium doped anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on density functional theory. Highly efficient visible-light-induced nitrogen or/and praseodymium doped anatase TiO2 nanocrystal photocatalyst were synthesized by a microwave chemical method. The calculated results show that the photocatalytic activity of TiO2 can be enhanced by N doping or Pr doping, and can be further enhanced by N+Pr codoping. The band gap change of the codoping TiO2 is more obvious than that of the single ion doping, which results in the red shift of the optical absorption edges. The results are of great significance for the understanding and further development of visible-light response high activity modified TiO2 photocatalyst. The photocatalytic activity of the samples for methyl blue degradation was investigated under the irradiation of fluorescent light. The experimental results show that the codoping TiO2 photocatalytic activity is obviously higher than that of the single ion doping. The experimental results accord with the calculated results.

Abstract: The crystal structures, electronic structures and optical properties of nitrogen or/and praseodymium doped anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on density functional theory. Highly efficient visible-light-induced nitrogen or/and praseodymium doped anatase TiO2 nanocrystal photocatalyst were synthesized by a microwave chemical method. The calculated results show that the photocatalytic activity of TiO2 can be enhanced by N doping or Pr doping, and can be further enhanced by N+Pr codoping. The band gap change of the codoping TiO2 is more obvious than that of the single ion doping, which results in the red shift of the optical absorption edges. The results are of great significance for the understanding and further development of visible-light response high activity modified TiO2 photocatalyst. The photocatalytic activity of the samples for methyl blue degradation was investigated under the irradiation of fluorescent light. The experimental results show that the codoping TiO2 photocatalytic activity is obviously higher than that of the single ion doping. The experimental results accord with the calculated results.

Key words: nitrogen and praseodymium codoping, TiO2 photocatalyst, microwave chemical method

中图分类号:  (Inorganic compounds)

  • 61.66.Fn
61.72.S- (Impurities in crystals) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.20.Nr (Semiconductor compounds) 78.40.Fy (Semiconductors) 82.50.-m (Photochemistry)