Irida-graphene: A new two-dimensional electrode material for sodium-ion batteries

The effectiveness of the irida-graphene monolayer for ion storage in sodium-ion batteries (SIBs) is evaluated using density functional theory . The nanolayer possesses a stable structure both dynamically and thermally, along with dependable mechanical properties. The density of states and band structure computations confirmed the excellent conductivity of the monolayer. The storage capacity and energy density have been assessed at 1116.7 mAhg −1 , and 2854.9 mWhg −1 respectively, for Na-ion batteries. Additionally, the small energy barrier of 0.079 eV and heightened diffusion rate of 2.83 x 10 −4 cm 2 s −1 for Na ions indicate their easy migration across the surface of the nanolayer during the complete cycle. Furthermore, the open circuit voltage obtained 0.15 V for SIBs, is consistent with the commercial design requirements. Based on the theoretical investigation, irida-graphene clearly demonstrates excellent potential as a superior electrode for next-generation SIBs. • A first-principles analysis of Irida-graphene (IG) as a potential anode material for SIBs. • 2D IG material exhibits structural, mechanical and thermal stability. • Diffusion barrier of 0.079 eV and high diffusion coefficient of 2.8 x 10 -4 cm 2 s -1 is obtained. • Sodiation of IG yields a storage capacity of 1116.7 mAhg -1 and an energy density of 2854.9 mWhg -1 . • An open circuit voltage of 0.15 V suggests a stable and reversible operating state.