Exploring the potential of T-Graphene-like BC2N monolayer as an anode material for Na/K-Ion batteries

Abstract We conducted a thorough analysis to assess the suitability of a T-graphene-like BC 2 N monolayer as an electrode material for sodium-ion batteries (NIBs) and potassium-ion batteries (KIBs) using first-principles calculations. Our investigation demonstrates the chemical adsorption of Na/K atoms onto the BC 2 N monolayer, which exhibits metallic properties after Na/K adsorption, ensuring excellent electrode conductivity. The average open-circuit voltages for Na and K are 0.39–0.12 V and 0.87–0.14 V, respectively. Furthermore, the BC 2 N monolayer revealed significantly lower Na/K diffusion barriers (0.40 eV for Na and 0.22 eV for K) and higher storage capacities (1647 mAh g −1 for Na and 2196 mAh g −1 for K) compared to conventional two-dimensional anode materials. These exceptional characteristics highlight the promising potential of the T-graphene-like BC 2 N monolayer in advancing Na/K-ion batteries technology.