Theoretical investigation of the sm-BiVO4 of different surfaces for photocatalytic properties

The photocatalytic performance of a semiconductor photocatalyst mainly depends on the exposure degree of the crystal surface with high catalytic performance. The research focused on sm-BiVO₄, which exhibits superior photocatalytic performance, as the subject of the study. Based on Density Functional Theory (DFT), the stability, electrical properties, optical properties, adsorption properties and surface activity of 7 low-index faces and one easily formed (1 1 2) crystal face of monoclinic clinobisvanite bismuth scheelite (sm-BiVO₄) were investigated. The results show that the (0 0 1) crystal faces of sm-BiVO₄ have the highest stability compared to other crystal faces. Bi atoms have the highest number of electrons from VO₄³⁻, the highest light absorption efficiency and the highest surface activity. This work not only contributes to the understanding of sm-BiVO₄ but also demonstrates that the (0 0 1) crystal faces of sm-BiVO₄ has great potential for photocatalytic applications.