High capacitance twin‐graphene anode material for magnesium ion battery

Abstract In this study, a magnesium ion rechargeable battery with twin‐graphene based anode material has been proposed and studied for its feasibility as a suitable option to replace the commercially available lithium‐ion rechargeable batteries. The adsorption of magnesium ion is tested at different sites on the substrate and adsorption at the trigonal sites is seen to be the most stable one. A supercell of twin‐graphene is seen to accommodate a maximum of 8 Mg ions which gives a high theoretical capacitance of . The Mg adsorbed anode material is seen to be thermodynamically stable in both single and fully accommodated systems. Nudged elastic band (NEB) calculations for the movement of Mg ions via different paths reveal a low diffusion barrier for the movement of ions which is indicative of higher diffusivity in the system and faster charging rates which render twin‐graphene as a suitable material for use in Mg‐ion batteries (MIB).