Energy Storage Mechanism of C 12-3-3 with High-Capacity and High-Rate Performance for Li/Mg Batteries

The low specific capacity and Mg non-affinity of graphite limit the energy density of ion rechargeable batteries. Here, we first identify that the monolayer C in - carbon hybridization with high Li/Mg affinity is an appropriate anode material for Li-ion batteries and Mg-ion batteries via the first-principles simulations. The monolayer C can achieve high specific capacities of 1181 mAh/g for Li and 739 mAh/g for Mg, higher than those of most previous anodes. The Li storage reaction is an "adsorption-conversion-intercalation mechanism", while the Mg storage reaction is an "adsorption mechanism". The 2D carbon material of C displays fast diffusion kinetics with low diffusion barriers of 0.41 eV for Li and 0.21 eV for Mg. As a new carbon-based anode material, the monolayer C will promote the practical application of batteries with high-capacity and high-rate performance.