Citation: DING Kai-Ning, LI Yu-Lu, ZHANG Yong-Fan. Visible-light Driven Photocatalysts:Al-, Ga-, and In-doped Monoclinic BiVO₄[J]. Chinese Journal of Structural Chemistry, ;2014, 33(10): 1436-1442. shu

Visible-light Driven Photocatalysts:Al-, Ga-, and In-doped Monoclinic BiVO₄

DING Kai-Ning ^a,b,, ,
LI Yu-Lu ^a,b ,
ZHANG Yong-Fan ^a,b

1.
a College of Chemistry, Fuzhou University, Fuzhou 350108, China;
2.
b Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou 350108, China

Corresponding author: DING Kai-Ning,
Received Date: 14 December 2013
Available Online: 18 August 2014
Fund Project: This research was supported by the National Natural Science Foundation of China (21171039, 21373048) (21171039, 21373048)

The first-principles calculations were performed to investigate the stability, band structure, density of states and redox potential of Al-, Ga-, and In-doped monoclinic BiVO₄ (mBiVO₄). The calculated formation energies show that Al-doped mBiVO₄ inducing an O vacancy is energetically favorable with a smaller defect formation value. With the incorporation of Al, Ga, and In, the band gap of the doped systems will be narrowed in the order of Al-doped< Ga-doped< In-doped mBiVO₄, which is beneficial for the response to the visible light. And the substitution of an Al or Ga for a V atom will significantly enhance the reducibility of mBiVO₄, improving the efficiency of H₂ evolution from H₂O. Our results show that the photocatalytic activity of mBiVO₄ can be modulated by substitutional doping of Al, Ga, and In.
- DFT,
- doped-mBiVO₄,
- O-vacancies,
- photocatalytic properties
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