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author:

Kai-Ning, Ding (Kai-Ning, Ding.) [1] (Scholars:丁开宁) | Yu-Lu, Li (Yu-Lu, Li.) [2] | Yong-Fan, Zhang (Yong-Fan, Zhang.) [3] (Scholars:章永凡)

Indexed by:

SCIE CSCD

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.

Keyword:

DFT doped-mBiVO(4) O-vacancies photocatalytic properties

Community:

  • [ 1 ] [Kai-Ning, Ding]Fuzhou Univ, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Yu-Lu, Li]Fuzhou Univ, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Yong-Fan, Zhang]Fuzhou Univ, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 4 ] [Kai-Ning, Ding]Res Inst Photocatalysis, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 5 ] [Yu-Lu, Li]Res Inst Photocatalysis, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 6 ] [Yong-Fan, Zhang]Res Inst Photocatalysis, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China

Reprint 's Address:

  • 丁开宁

    [Kai-Ning, Ding]Fuzhou Univ, Coll Chem, Fuzhou 350108, Peoples R China

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Source :

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

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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