Exploring Irida-graphene as an efficient anchoring material for lithium-sulfur batteries: A DFT study

Lithium-sulfur (LiS) cells are a promising alternative to traditional batteries due to their high energy density and versatility. However, anchoring materials are essential to enhance electrochemical performance and prevent the shuttle effect caused by lithium polysulfides (LiPS). This study investigates the potential of the metallic Irida-graphene monolayer as an efficient host material for trapping Li 2 S x /S 8 (x = 1, 2, 4, 6, 8) molecules, using density functional theory (DFT) simulations. The results reveal strong binding between LiPS and Irida-graphene, with adsorption energies ranging from −0.64 to −2.13 eV, accompanied by significant charge transfer, especially for Li 2 S (+0.951e) and Li 2 S 2 (+0.677e). Density of states (DOS) analysis shows that the Irida-graphene structure maintains its high conductivity after LiPS adsorption, which is crucial for stable battery performance. Furthermore, the study examines the migration of Li 2 S on Irida-graphene, with calculations indicating rapid diffusion. These findings highlight the potential of Irida-graphene as a promising anchoring material for LiS batteries, offering an efficient solution to enhance battery performance.