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author:

Ding, K.-N. (Ding, K.-N..) [1] (Scholars:丁开宁) | Li, Y.-L. (Li, Y.-L..) [2] | Zhang, Y.-F. (Zhang, Y.-F..) [3] (Scholars:章永凡)

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Scopus 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 (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.

Keyword:

DFT; Doped-mBiVO4; O-vacancies; Photocatalytic properties

Community:

  • [ 1 ] [Ding, K.-N.]College of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 2 ] [Ding, K.-N.]Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou, 350108, China
  • [ 3 ] [Li, Y.-L.]College of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 4 ] [Li, Y.-L.]Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou, 350108, China
  • [ 5 ] [Zhang, Y.-F.]College of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 6 ] [Zhang, Y.-F.]Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou, 350108, China

Reprint 's Address:

  • 丁开宁

    [Ding, K.-N.]College of Chemistry, Fuzhou UniversityChina

Email:

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Source :

Jiegou Huaxue

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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