Theoretical prediction on Irida-graphene monolayer as promising anode material for lithium-ion batteries

Abstract

With the growing interest in energy storage technologies, the demand for alternative rechargeable batteries has become increasingly urgent. We evaluate the feasibility of a two-dimensional (2D) material, Irida-graphene (IG) monolayer, as an anode for lithium-ion batteries (LIBs) through first-principles calculations. IG monolayer, after Li adsorption, exhibits metallic property, suggesting the good electrical conductivity. Additionally, in comparison with IG bilayer, IG monolayer possesses low diffusion barriers (0.19–0.24 eV), high theoretical capacity (1115.8mA h/g), and low average open circuit voltage (0.317 V). Furthermore, under the influence of solvent effects, the adsorption performance becomes even more stable, and the theoretical capacity increases. These intriguing findings make IG monolayer great potentials for the anode of LIBs.