Rational Construction of Electrostatic Self‐Assembly of Metallike MoP and ZnIn2S4 Based on Density Functional Theory to Form Schottky Junction for Photocatalytic Hydrogen Production

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It is an effective strategy to construct a photogenerated carrier‐transfer channel based on the load between photocatalysts to improve the light‐absorption capacity and separation efficiency of a single photocatalyst. In this work, the MoP is embedded on the surface of ZnIn2S4 through electrostatic self‐assembly to form ZnIn2S4/MoP‐20%, the hydrogen production performance is 151.93 μmol in 5 h, and is 13 times that of ZnIn2S4, which greatly improves the hydrogen production performance of ZnIn2S4. Based on density functional theory (DFT) calculation, MoP with metallike properties and semiconductor ZnIn2S4 with indirect bandgap successfully constructed Schottky junction. MoP acts as the active site in hydrogen production system and accepts photogenerated electrons through Schottky junction, which can effectively accelerate the separation of electron–hole pairs and enable more effective photogenerated electrons to participate in photocatalytic hydrogen production reaction. In this experiment, a new method is provided for the development of Schottky junction based on DFT calculation to efficiently use solar photocatalytic water to produce hydrogen.