LAUSR

Abstract As lithium-ion batteries (LIBs)/sodium-ion batteries (NIBs) electrode materials, transition metal boride (MBene) has important applications in batteries. To find an promising electrode material in the family of MBene, the performance of two dimension (2D) Y2B2 MBene in LIBs/NIBs was studied. Based on phonon and molecular dynamics simulations, we testified that 2D Y2B2 was dynamical and thermal stable. We found that the electrons conduct well during charging using first-principles calculations. Moreover, low diffusion barrier of 0.013/0.008 eV for Li/Na and the very high diffusivity of 0.010/0.013 cm2/s indicate an extremely fast charge–discharge rate. The capacity of 806.31/403.16 mAh/g for Li/Na was larger than that of other MBenes. The low initial open-circuit voltage of 0.43/0.45 V can provide a larger voltage window in the battery. All these outstanding properties demonstrate that 2D Y2B2 has a good prospect in the application of negative electrode material in batteries.