A C2B two-dimensional monolayer with superior electrochemical performance of anode for Mg-ion batteries

Abstract

In the rapidly evolving landscape of energy storage, magnesium-ion batteries (MIBs) have emerged as a promising alternative to traditional lithium-ion technologies, offering compelling advantages in cost and performance. Our research leverages advanced density functional theory (DFT) computations to explore boron-doped carbon nanosheets (BC_x) as a potential anode material for next-generation MIBs. The innovative BC_x nanostructure demonstrates exceptional characteristics, including high porosity and remarkable Mg ion binding capabilities. Through comprehensive computational analysis, we investigated critical parameters such as diffusion energy barrier, theoretical specific capacity, and open-circuit voltage. Our findings reveal remarkable performance metrics: complete Mg ion saturation, a theoretical specific capacity of 623.53 mAh g⁻¹, and an impressively low open-circuit voltage of 0.10 V. The unique B₂C₄ ring structure facilitates efficient Mg ion diffusion, positioning BC_x as a promising candidate for advanced energy storage solutions.