Abstract: Based on the first-principles calculation method of density functional theory, we studied the adsorption, migration and storage of alkali metal sodium atoms on two-dimensional carbon materials—M-graphene. The calculation results show that the best adsorption site of sodium atom is the center of seven-rings in M-graphene, which has the characteristics of low migration potential barrier, large storage capacity and low average open-circuit voltage. Therefore， M-graphene can be used as an anode material for Na-ion batteries.

Key words: two-dimensional carbon material, alkali metal, adsorption, first principles calculation