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Designed Highly Effective Photocatalyst of Anatase TiO2 Codoped with Nitrogen and Vanadium Under Visible-light Irradiation Using First-principles

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Abstract

The supercells of pure anatase TiO2, nitrogen and/or vanadium doping anatase TiO2 were calculated by first-principles with the plane-wave ultrasoft pesudopotentials method. The effects of different ions doping on the crystal structure, electronic structure, optical properties and photocatalytic activity were investigated by means of the calculational data. At the same time realizing visible-light response, nitrogen and vanadium codoping TiO2 photocatalysts have strong redox potential, and its photocatalytic efficiency would be remarkably improved due to enhancement of electron–hole pairs’ separation. The conclusions would have important significance for understanding and further developing of TiO2 photocatalyst that are activity under visible-light irradiation.

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Acknowledgments

This work was financially supported by the Program for the New Century Excellent Talents in University of Ministry of Education, China (Grant No. NCET-04-0915), the Natural Science Foundation of Yunnan province, China (Grant No. 2005E0007M). The authors thank High Performance Computer Center of Yunnan University for providing software and hardware support in our calculations.

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  1. Yunnan Key Laboratory Nanomaterials & Nanotechnology, Yunnan University, Kunming, Yunnan, 650091, People’s Republic of China

    Zongyan Zhao & Qingju Liu

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  1. Zongyan Zhao
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  2. Qingju Liu
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Correspondence to Qingju Liu.

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Zhao, Z., Liu, Q. Designed Highly Effective Photocatalyst of Anatase TiO2 Codoped with Nitrogen and Vanadium Under Visible-light Irradiation Using First-principles. Catal Lett 124, 111–117 (2008). https://doi.org/10.1007/s10562-008-9433-5

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  • DOI: https://doi.org/10.1007/s10562-008-9433-5

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