Theoretical Study on Binary Monolayer PS-I for Photocatalytic Overall Water Plitting.

The utilization of visible light to split water into H₂ and O₂ offers a promising solution to address the escalating global energy crisis and environmental pollution. Compared to conventional three-dimensional (3D) photocatalysts, anisotropic two-dimensional (2D) materials exhibit enhanced photocatalytic activity due to their ultrahigh surface area, reduced charge migration distance, and improved efficiency. In this study, we employ a swarm-intelligence search combined with density functional theory (DFT) calculations to propose a novel series of stable 2D phosphorus sulfides, PS (x, y=1-6), as promising candidates for photocatalytic water splitting.