Evaluating the potential of planar h-BSb monolayer as anode materials for sodium-ion batteries from first principles methods

Finding an appropriate material for the anode side of non-lithium-ion batteries is one of the most concern-ing tasks. We investigate honeycomb Boron Antimony (h-BSb) monolayer for sodium/magnesium/calcium (Na/Mg/Ca) ion batteries using density functional theory calculations. For Na and Ca, h-BSb exhibits high adsorption energy, fast ion diffusion, metallic state upon adsorption, suitable voltage, low structural change and good recovery after desorption. Importantly, h-BSb recorded a high capacity for Na (1213 mAh g-1), which ranked h-BSb as potential anode material builds from heavy element, Sb-atom. Based on our results, we suggest four features that can help realize high storage capacity systems, namely, flat 2D morphology, metallic or small bandgap semi-conductor, high surface reactivity and appropriate pore size. We also recommend the chemical composition of heavy and light atomic elements for obtaining appropriate pore size. This work highlights some guidelines and provides suggestions for constructing other 2D anode materials with high capacity. Furthermore, it encourages the investigation of heavy atoms for designing efficient 2D anode materials for rechargeable ion batteries.