Isolated Electron Trap‐Induced Charge Accumulation for Efficient Photocatalytic Hydrogen Production

Abstract The solar‐driven evolution of hydrogen from water using particulate photocatalysts is considered one of the most economical and promising protocols for achieving a stable supply of renewable energy. However, the efficiency of photocatalytic water splitting is far from satisfactory due to the sluggish electron‐hole pair separation kinetics. Herein, isolated Mo atoms in a high oxidation state have been incorporated into the lattice of Cd0.5Zn0.5S (CZS@Mo) nanorods, which exhibit photocatalytic hydrogen evolution rate of 11.32 mmol g−1 h−1 (226.4 μmol h−1; catalyst dosage 20 mg). Experimental and theoretical simulation results imply that the highly oxidized Mo species lead to mobile‐charge imbalances in CZS and induce the directional photogenerated electrons transfer, resulting in effectively inhibited electron‐hole recombination and greatly enhanced photocatalytic efficiency.