First-principles investigation of a β-MnO2 and graphene composite as a promising cathode material for rechargeable Li-ion batteries

Abstract

In this investigation, we studied the effect of the synergistic mechanism on the stability and the electronic and Li diffusion performance of a β-MnO₂ and graphene composite. The C–O covalent bonds formed in the stable interface not only improved the hybrid structure stability (a stable C–O bond forms between the β-MnO₂ (110) plane and graphene) but also led to enhanced conductivity. The calculated results implied that a possible diffusion pathway with the lowest energy barrier was found along the hybrid structure interface.