Boron carbide hexagonal monolayer as promising anode material for magnesium-ion batteries

In the past decades, designing new carbon-based magnesium-ion batteries (MIBs) as anodes has been at the center of the attention of researchers. Due to some remarkable characteristics such as excellent mechanical/chemical features and large surface area, 2D BC3 monolayers nanomaterials are suitable candidates. Nevertheless, BC3 monolayers have not received enough attention among researchers who study batteries. During the present study, first-principle computations were employed to investigate the possible applications of BC3 monolayer in MIBs as an anode for the first time. It should be mentioned that properties such as small open-circuit voltage (OCV) of 0.05 V, small Mg energy of adsorption of -2.27 eV, the storage capacity of 796 mAh g(-1), and single MIBs atom energy of migration barrier around 0.096 eV have made BC3 a suitable material for MIBs. This work demonstrates that BC3 is a practical material for developing high-performance carbonaceous 2D anode for batteries.