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Abstract:
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 (mBiVO(4)). The calculated formation energies show that Al-doped mBiVO(4) 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 mBiVO(4), 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 mBiVO(4), improving the efficiency of H-2 evolution from H2O. Our results show that the photocatalytic activity of mBiVO(4) can be modulated by substitutional doping of Al, Ga, and In.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2014
Issue: 10
Volume: 33
Page: 1436-1442
0 . 5 0 7
JCR@2014
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:268
JCR Journal Grade:4
CAS Journal Grade:4
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0
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