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

doi:10.1088/1674-1056/19/8/087103

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

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)

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).

摘要/Abstract

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)

高攀, 吴晶, 柳清菊, 周文芳. First-principles study on anatase TiO₂ codoped with nitrogen and praseodymium[J]. 中国物理B, 2010, 19(8): 87103-087103.

Gao Pan(高攀), Wu Jing(吴晶), Liu Qing-Ju(柳清菊), and Zhou Wen-Fang(周文芳). First-principles study on anatase TiO₂ codoped with nitrogen and praseodymium[J]. Chin. Phys. B, 2010, 19(8): 87103-087103.

参考文献 26

[1]	Choi W, Termin A and Hoffmann M R 1994 J. Phys. Chem. bf98 13669
[2]	Jing L Q, Sun X J, Xin B F, Wang B Q, Cai W M and Fu H G 2004 J. Solid State Chem. bf177 3375
[3]	Asahi R, Morikawa T, Ohwakl T, Aoki K and Taga Y 2001 it Science bf293 269
[4]	Anpo M and Takeuchi M 2003 J. Catal. bf216 505
[5]	Sukharev V and Kershaw R 1996 J. Photochem. Photobiol. A: Chem. bf98 165
[6]	Jiang D, Xu Y, Hou B, Wu D and Sun Y H 2007 J. Solid State Chem. bf180 1787
[7]	Shi J W, Zheng J T and Wu P 2009 J. Haza. Mate. bf161 416
[8]	Sasikala R, Sudarsan V, Sudakar C, Naik R, Sakuntala T and Bharadwaj S R 2008 Int. J. Hydrogen Energ. bf33 4966
[9]	Xu J J, Ao Y H, Fu D G and Yuan C W 2008 J. Colloid. Interface. Sci. bf328 447
[10]	Liu Z Q, Zhou Y P, Li Z H, Wang Y C and Ge C C 2007 Rare Metals bf26 263
[11]	Mi L, Xu P, Shen H and Wang P N 2007 Appl. Phys. Lett. bf90 171909
[12]	Zhao Z Y and Liu Q J 2008 Catal. Lett. bf124 111
[13]	Burdett J K, Hughbanks T, Miller G J, Richardson J W and Smith J V 1987 J. Am. Chem. Soc. bf109 3639
[14]	Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N and Stampfl C 2005 Phys. Rev. Lett. bf95 256404
[15]	Sato J, Kobayashi H and Inoue Y 2003 J. Phys. Chem. B bf107 7970
[16]	Ananpattarachai J, Kajitvidhyanukul P and Seraphin S 2009 it J. Hazard. Mater. bf168 253
[17]	Liang C H, Li F B, Liu C S, Lu J L and Wang X G 2008 Dyes Pigments bf76 477
[18]	Perdew J P and Mel L 1983 Phys. Rev. Lett. bf51 1884
[19]	Long M C, Cai W M, Wang Z P and Liu G Z 2006 Chem. Phys. Lett. bf420 71
[20]	Yun J N and Zhang Z Y 2009 Chin. Phys. B bf18 2945
[21]	Xu L, Tang C Q, Dai L, Tang D H and Ma X G 2007 Acta Phys. Sin. bf56 1048 (in Chinese)
[22]	Mulliken R S 1955 J. Chem. Phys. bf23 1833
[23]	Chen K, Fan G H, Zhang Y and Jing S F 2008 Acta Phys. Sin. bf57 3138 (in Chinese)
[24]	Jin Y L, Lou S Y, Kong D G, Li W C and Du Z L 2006 Acta Phys. Sin. bf55 4809 (in Chinese)
[25]	Linsebigler A L, Lu G Q and Yates J T 1995 Chem. Rev. bf95 735
[26]	Tang J W and Ye J H 2005 Chem. Phys. Lett. bf410 104

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

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

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