Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of Monoclinic BiVO4 Photocatalyst Using Density Functional Theory
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2018-07-27
Print Publication Date2018-08-16
Permanent link to this recordhttp://hdl.handle.net/10754/628365
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AbstractThe 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.
CitationLardhi S, Cavallo L, Harb M (2018) Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of the Monoclinic BiVO4 Photocatalyst Using Density Functional Theory. The Journal of Physical Chemistry C 122: 18204–18211. Available: http://dx.doi.org/10.1021/acs.jpcc.8b03044.
SponsorsThis work was supported by the King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science and Technology (KAUST) in Thuwal, Saudi Arabia.
PublisherAmerican Chemical Society (ACS)