Two-dimensional MnO2/graphene hybrid nanostructures as anode for lithium ion batteries

Using density functional theory, we have investigated the adsorption and diffusion of lithium on the two-dimensional MnO 2 /graphene hybrid nanostructures. The simulation results show that the adsorption energy is increased compared with pure graphene and monolayer MnO 2 . At the same time, the diffusion barrier is greatly reduced as lithium diffuses on the graphene side. The results indicate that the MnO 2 /graphene hybrid nanostructure can be used as a good anode material for lithium ion batteries.