Two-dimensional metallic Be2Al monolayer as a potential anode material for lithium-ion/sodium-ion batteries

Abstract

Developing anode materials that combine excellent robustness, high-volume capacity, and superior electrical conductivity is essential for advancing high-performance ion batteries. Through comprehensive first-principles calculations, this paper illustrates the possibility of a two-dimensional Be2Al monolayer as an anode candidate for lithium/sodium-ion batteries. The Be2Al monolayer exhibits a high theoretical energy storage capacity (2382/2382 mAh/g for Li/Na) and an ultra-low diffusion barrier (124/77 meV for Li/Na). Its average open-circuit voltage (0.35/0.52 V for Li/Na) falls within the desired ideal range. Additionally, the Be2Al monolayer demonstrates excellent electrical conductivity, facilitating efficient electron transport. These promising outcomes indicate that the Be2Al monolayer can be an effective anode for next-generation lithium-ion and sodium-ion batteries.