NiSe 2 as Co‐Catalyst with CdS: Nanocomposites for High‐Performance Photodriven Hydrogen Evolution under Visible‐Light Irradiation

Abstract One‐dimensional NiSe 2 /CdS nanocomposites (NCs), with NiSe 2 nanoparticles (NPs) integrated onto the surface of CdS nanowires (NWs) were designed and fabricated through a two‐step in situ solvothermal method. Density functional theory (DFT) calculations showed that NiSe 2 plays an important role in enhancing photocatalystic hydrogen (H 2 ) production when coupled with CdS catalyst, which arises from 1) the contribution of Ni 3d and Se 4p orbitals to the electronic structures and 2) the charge redistribution at the interface region of the heterostructure results in efficient promotion of the charge transfer and separation of the photogenerated electron‐hole pairs. Under visible‐light illumination (λ≥400 nm), the NCs showed improved photocatalytic H 2 ‐generation activity in the presence of lactic acid. The peak value of 7610.1 μmol h −1 g −1 for H 2 production was achieved with an apparent quantum efficiency (AQE) of 41.68 % when the Ni/Cd ratio was set to 10 %, which was approximately 48 times higher than that of bare CdS NWs. Photoelectrochemical measurements also confirmed the pivotal role of NiSe 2 in the improvement of the H 2 ‐evolution performance of NiSe 2 /CdS NCs, which is consistent with the DFT investigations.