Semiconducting borophene as a promising anode material for Li-ion and Na-ion batteries

Two-dimensional(2D) monolayer materials are widely used in rechargeable batteries due to their high electrochemical performance and high surface ratio. In this study, we take the first-principles method and ab-initio molecular dynamics simulations to research the properties of a newly predicted 2D semiconducting borophene (JACS, 2017, 139,17233, named as β1s) serve as an anode material for both Li-ion and Na-ion batteries. Our calculations show that the β1s not only provides much larger Li/Na adsorption energies (− 1.62 eV for Li and − 1.41 eV for Na) which can be beneficial to inhibit the formation of dendrites, but also preserves the large Li/Na capacity (1239.56 mA h g−1). Meanwhile, calculations also show that β1s has low Li/Na diffusion energy barriers (0.40 eV for Li and 0.30 eV for Na) insure Li/Na atoms easily transported on the surface. Furthermore, β1s has relatively low average open-circuit voltages (1.11 V for Li and 0.88 V for Na) when serves as anode materials. Finally, β1s shows the metal properties after adsorption Li/Na atoms, improving the conductivity of the electrode materials. Ab-initio molecular dynamics simulations results show that the absorption structures of β1s could be stable even at temperature of 400 K. Our theoretical results highly support that β1s would be a good anode material for both Li-ion and Na-ion batteries.