BCNA 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 BCNA monolayer (referred to as BCNAML) as an AM by first-principles calculations. The BCNAML 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 BCNAML was 406.36 mAhg, surpassing graphite, TiO, BCNA, and numerous other 2D materials. The BCNAML 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 TiO, our results suggested that it is possible to utilize BCNAML as one of the encouraging host materials for sodium-ion batteries (SIBs). Consequently, this investigation into the potential anodic application of BCNAML proves valuable for future experimental studies into sodium storage for SIBs.