Significant Impact of Exposed Facets on the BiVO4 Material Performance for Photocatalytic Water Splitting Reactions

Sheikha Lardhi, Moussab Harb, Luigi Cavallo
The Journal of Physical Chemistry Letters, (2020)

Keywords

Redox reactions, Radiology, Evolution reactions, Energy levels, Water splitting

Abstract

​The 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.

Code

https://doi.org/10.1021/acs.jpclett.0c01234

Sources

Website PDF