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-MoS2 Mott–Schottky nanoheterostructure catalyst is obtained through an in situ growth from the molybdate-nickel oxide nanorod. Systematic investigation revealed that the NiS-MoS2 nanoheterostructure catalyst improved electrocatalytic activity and LOBs performance as cathodes compared with a single NiS or MoS2 component. Density functional theory (DFT) calculations revealed that NiS-MoS2 Mott–Schottky nanoheterointerfaces trigger charge transfer from MoS2 to NiS, leading to a localized electronic reconfiguration at the heterointerface, which decreases the adsorption energy of O2 and LiO2, 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.