In Situ Self-Heterogenization of Cu2s/Cus Nanostructures with Modulated D Band Centers for Promoting Photocatalytic Degradation and Hydrogen Evolution Performances

Photocatalytic technology is a promising remedy for energy crisis and environmental pollution, but it is still challenging to develop a stable, low-cost, and active photocatalyst for both environment protection and clean energy production. Herein, a controlled synthesis of stable Cu2S/CuS nanoheterostructures is achieved through a unique “in situ self-heterogenization” strategy with optimized hot-injection procedure. The created abundant Cu2S|CuS hetero-interfaces as charge transfer channels can efficaciously increase the quantity of valid active sites and promote the separation of photo-induced carriers, thus exhibiting highly improved photocatalytic pollutant elimination and hydrogen evolution performances. Additionally, rational modeling and theoretical DFT calculations are implemented to deeply understand the structure-performance relationship by combining d band theory with Sabatier Principle. The results indicate that the d band centers of active Cu sites are effectively modulated to reach better positions after the construction of hetero-interfaces, which consequently optimizes the adsorption/desorption of the guest reactants/intermediates on critical active Cu centers. This could effectively promote the decomposition efficiency of dye molecules and water splitting kinetics and could be the intrinsic reason for the highly improved photocatalytic activities in both photo-degradation for pollutant removal and photo-splitting water for hydrogen generation.