Theoretical prediction on net boroxene as a promising Li/Na-ion batteries anode

Abstract

Novel two-dimensional (2D) electrode materials have become a new frontier for mining electrode materials for Li-ion batteries (LIBs) and Na-ion batteries (NIBs). Herein, based on first-principles calculations, we present a systematic study on the Li and Na storage behaviors in Calypso-predicted completely flat 2D boron oxide (l-B₂O) with large mesh pores. We start our calculations from geometrical optimization, followed by a performance evaluation of Li/Na adsorption and migration processes. Finally, the specific capacity and average open-circuit voltage are evaluated. Our study reveals that l-B₂O has good electrical conductivity before and after Li/Na adsorption and the Li/Na diffusion barrier height and average open-circuit voltage are both low, which is beneficial to the rate performance and full-cell operation voltage, respectively. Furthermore, it suffers a small lattice change (<1.7%), ensuring good cycling performance. In particular, we find that the Li and Na theoretical specific capacities of l-B₂O can reach up to 1068.5 mA h g⁻¹ and 712.3 mA h g⁻¹, respectively, which are almost 2–3 times higher than graphite (372 mA h g⁻¹). All the above outcomes indicate that 2D l-B₂O is a promising anode material for LIBs and NIBs.