2D honeycomb borophene oxide: a promising anode material offering super high capacity for Li/Na-ion batteries

Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and Na storage behaviors in the recently discovered 2D topological nodal-loop metal-the honeycomb borophene oxide (h-B₂O). We show that h-B₂O is an almost ideal anode material. It has good conductivity before and after Li/Na adsorption, fast ion diffusion with diffusion barrier less than 0.5 eV, low open-circuit voltage (<1 V), and small lattice change (<6.2%) during intercalation. Most remarkably, its theoretical storage capacity is extremely high, reaching up to 2137 mAh · g^-1 for Li and 1425 mAh · g^-1 for Na. Its Li storage capacity is more than six times higher than graphite (~372 mAh · g^-1), and is almost the highest among all 2D materials discovered to date. Our results strongly suggest that 2D h-B₂O is an exceedingly promising anode material for both Li- and Na-ion batteries with super high capacity.