Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions
KAUST DepartmentKAUST Catalysis Center (KCC)
Chemical Science Program
Physical Science and Engineering (PSE) Division
Online Publication Date2020-06-25
Print Publication Date2020-07-16
Permanent link to this recordhttp://hdl.handle.net/10754/663895
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AbstractThe impact of the four predominant (010), (110), (001), and (121) exposed facets obtained experimentally for monoclinic BiVO4 on its photocatalytic performance for water splitting reactions is investigated on the basis of the hybrid density functional theory including the spin–orbit coupling. Although their electronic structure is similar, their transport and redox properties reveal anisotropic characters based on the crystal orientation and termination. The particular role of each facet in proton reduction was correlated with the surface Bi coordination number and their geometrical distribution. Our work predicts the (001) facet as the only good candidate for both HER and OER, while the (010) facet is a fitting candidate for OER only. The (110) and (121) surfaces are acceptable candidates only for OER but less potential than (001) and (010). These outcomes will efficiently conduct experimentalists for an attentive design of facet-oriented BiVO4 samples toward improving water oxidation and proton reduction.
CitationLardhi, S., Cavallo, L., & Harb, M. (2020). Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions. The Journal of Physical Chemistry Letters, 5497–5503. doi:10.1021/acs.jpclett.0c01234
SponsorsThis research was supported by the King Abdullah University of Science and Technology (KAUST). The authors warmly acknowledge the KAUST Supercomputing Laboratory (KSL) for the CPU hours attributed to this work.
PublisherAmerican Chemical Society (ACS)