First-principles investigation of the structure and electronic properties of graphene toward Li adsorption

The first-principles calculation is performed to investigate the possibility of applying pristine, defected, N-doped, Al-doped and N-Al co-doped graphene in the feasible materials of lithium ion battery. Defected, monoatomic doped and diatomic doped graphene have different effects for Li adsorption. For monoatomic doped graphene, the adsorption energy of Al-doped graphene is the lowest, and its final adsorption distance is the shortest. Among the three types of diatomic doped graphene, N–Al para co-doped graphene is more suitable for the lithium ion battery anode material. Furthermore, the band structures of graphene absorbed with Li are analysed in detail, which indicates that pristine graphene adsorbed with Li belongs to physical adsorption while defected and doped graphene adsorbed with Li belongs to chemical adsorption. What’s more, Mulliken population analysis is applied to investigate the interaction between graphene and Li. According to the calculation results, it will provide a theoretical basis for the future application of graphene in lithium ion battery.