Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of Monoclinic BiVO4 Photocatalyst Using Density Functional Theory

Sheikha F. Lardhi, Luigi Cavallo, Moussab Harb

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The effects of intrinsic defects in monoclinic bismuth vanadate (BiVO4) on its stability and optoelectronic properties for photochemical water splitting application were examined using density functional theory (DFT). Among the most favorable structures, only that associated with V-antisites on Bi with additional Bi-vacancies (Bi(1-5x)V(1+3x)O4 with x = 0.0625) revealed narrower band gap energy by 0.5 eV compared to pristine material (calculated value is 2.8 eV) giving a value of 2.3 eV, which is very close to the experimentally reported ones (in the 2.4-2.5 eV range). The low electron mobility reported experimentally for this material was also confirmed by the relatively large electron effective masses obtained for the intrinsic defective Bi(1-5x)V(1+3x)O4 (x = 0.0625) structure along the three principal crystallographic directions. The strongly localized nature of the accommodated electrons on the d-orbitals of the newly substituted V at Bi sites was also predicted to be at the origin of the poor H2 evolution performance of this material.
Original languageEnglish (US)
Pages (from-to)18204-18211
Number of pages8
JournalThe Journal of Physical Chemistry C
Volume122
Issue number32
DOIs
StatePublished - Jul 27 2018

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