Energy Storage Mechanism of C12-3-3 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 C12-3-3 in sp2–sp3 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 C12-3-3 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 C12-3-3 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 C12-3-3 will promote the practical application of batteries with high-capacity and high-rate performance.