A Direct Z-scheme Janus-MoSSe/BiVO4 Heterostructure for Photocatalytic Water Splitting: a First-Principles Study

An efficient photocatalyst has an important role in the photocatalytic water splitting using solar energy to produce hydrogen and oxygen. In this paper, MoSSe/BiVO4(010) heterostructure photocatalyst was constructed to solve the problem of low efficiency of individual photocatalysts. The results of first-principles calculations show that this composite structure has the photocatalytic mechanism of Z-scheme heterostructure, which is helpful for improving the photocatalytic efficiency. Calculations of Gibbs free energy changes confirm the thermodynamic feasibility of hydrogen evolution reaction and oxygen evolution reaction in MoSSe/BiVO4(010) heterostructures. These results indicate that the MoSSe/BiVO4(010) heterostructure has great application potential for visible-light-driven water splitting.