In Situ Construction of NiS-MoS₂ Nanoheterostructure with Interfacial Electron Redistribution for Li-Oxygen Batteries

Lithium oxygen batteries (LOBs) show an ultrahigh theoretical energy density, but their development is impeded by sluggish reaction kinetics, presenting a need to discover highly efficient electrocatalysts that boost the performance of LOBs and facilitate their practical application. Herein, a rod-like NiS-MoS 2 Mott–Schottky nanoheterostructure catalyst is obtained through an in situ growth from the molybdate-nickel oxide nanorod. Systematic investigation revealed that the NiS-MoS 2 nanoheterostructure catalyst improved electrocatalytic activity and LOBs performance as cathodes compared with a single NiS or MoS 2 component. Density functional theory (DFT) calculations revealed that NiS-MoS 2 Mott–Schottky nanoheterointerfaces trigger charge transfer from MoS 2 to NiS, leading to a localized electronic reconfiguration at the heterointerface, which decreases the adsorption energy of O 2 and LiO 2, and thus boosts intrinsic catalytic activity. This work may inspire the rational design and construction of Mott–Schottky nanoheterostructure catalysts for LOBs and other energy applications.