BC₆NA monolayer as an ideal anode material for high-performance sodium-ion batteries

Selecting an appropriate anode material (AM) has been considered to be a crucial initial step in advancing high-performance batteries. Within this piece of research, we examine the suitability of the BC₆NA monolayer (referred to as BC₆NAML) as an AM by first-principles calculations. The BC₆NAML exhibits metallic behavior consistently, even with varying concentrations of Na atoms, making it an ideal choice for battery usages. Our findings revealed that the theoretical storage capacity for Na-adhered BC₆NAML was 406.36 mAhg^-1, surpassing graphite, TiO₂, BC₆NA, and numerous other 2D materials. The BC₆NAML also demonstrates a diffusion barrier of 0.39 eV and favorable diffusivity of Na-ions. Although the open-circuit voltage (OCV) of BC6NAML was temperate and lower compared to the OCV of other AMs like TiO₂, our results suggested that it is possible to utilize BC₆NAML as one of the encouraging host materials for sodium-ion batteries (SIBs). Consequently, this investigation into the potential anodic application of BC₆NAML proves valuable for future experimental studies into sodium storage for SIBs.