A theory perspective of the polysulfide absorbing materials for room-temperature sodium-sulfur batteries

Though the formation of polysulfide is desirable, as it contributes to the capacity build-up, it must not leak into the electrolyte. The loss of polysulfide causes capacity fade, a change in the local chemistry of the electrolyte, and anode poisoning. Constant efforts are in progress to find suitable polysulfide-absorbing materials; however, the magical polysulfide absorber is yet to be discovered or developed. Experimental methods alone often fall short in accelerating the investigations may be due to the complex Nature of the testing. This review focuses on the importance of computational methods, particularly density functional theory (DFT), in screening suitable polysulfide absorbers. It highlights the critical role of anchoring materials in improving Na-S battery performance, including pristine and doped graphene, metal–organic frameworks, carbon Nanofibers, vanadium disulfide, MXenes, and metal sulfides. By examining adsorption energies, charge transfer mechanisms, and catalytic properties, this review provides insights into the design of advanced materials that can effectively immobilize polysulfides and enhance battery stability. The review aims to guide future research efforts toward the development of high-performance RT Na-S batteries through a comprehensive understanding of the polysulfide-absorbing materials.