▎ 摘　　要

Using density functional theory, we have investigated the adsorption and diffusion of lithium on the two-dimensional MnO2/graphene hybrid nanostructures. The simulation results show that the adsorption energy is increased compared with pure graphene and monolayer MnO2. At the same time, the diffusion barrier is greatly reduced as lithium diffuses on the graphene side. The results indicate that the MnO2/graphene hybrid nanostructure can be used as a good anode material for lithium ion batteries.