Possibility of defective monolayer graphene as potential anode material of metal-ion batteries

Abstract

The necessitates exploration in the field of rechargeable metal ion batteries demands safe, cost-efficient, and face significant challenges in their development. Defect engineering may be helpful for the ion storage and diffusion in the battery anodes. In this paper, we use density functional theory to investigate the adsorption and diffusion behavior of Li, Mg, and Al atom on single vacancy (SV), Stone-Wales vacancy (SWV), double vacancy (DV) and quadruple vacancy (QV) defective monolayer graphene. It is evident that metal exhibits the strongest adsorption strengthen at the defect center. The DV and QV defective graphene shows the ideal diffusion energy barrier for three metals. Importantly, the QV structure exhibit maximum storage capacities of the 775 mAh/g for Li, 911 mAh/g for Mg, and 1543.4 mAh/g for Al respectively. Additionally, their open-circuit voltages are all in a very safe range. This study can support a strong basis for the experimental research for metal-ion battery anodes.