T-BN nanosheets as High-capacity anode for Li- and Na-Ion Batteries: An ab initio study

An allotrope of graphene named T-graphene has been reported as a promising anode material for the development of the storage capacity of alkaline ion batteries (AIBs). Herein, by first-principles calculations, we have explored the anodic properties of the boron nitride analogue of T-graphene named T-BN. We demonstrate that T-BN hosts stable ion adsorption for both Li- and Na-ion with good structural features. We also found that T-BN has a small bandgap of 1.184 eV, which naturally reduces to zero as ions are adsorbed within the nanosheet. As a result, the theoretical storage capacities are as high as 959.95 mAh/g, and 719.97 mAh/g for Li and Na adsorbed T-BN, respectively, which are much higher than commercial graphite anode. We further show that T-BN has good electrical conductivity, whether it is before and after ion adsorption. Lastly, low open circuit values indicate the superiority of this material as an appealing anode for Li- and Na-ion storage batteries.