Advances in the density functional theory (DFT) calculation of lithium-sulfur battery cathodes

Lithium-sulfur batteries are considered an extremely promising new generation of energy storage systems due to their extremely high energy density. However, the practical application of lithium-sulfur batteries is greatly hindered by the poor conductivity of the cathode, the effect of volume expansion, and the "shuttle effect" of the lithium polysulfides (LiPSs). With the development of computer science, the theoretical approach, such as first-principles computation has also gradually emerged. Therefore, this paper reviews the relevant applications of DFT calculation, starting from the research hotspots of lithium-sulfur battery cathode materials (carbon materials, metal compounds, MXenes, polymers, etc.). Specifically, the microscopic level analysis provides insights into the adsorption and catalytic properties of materials for LiPSs and provides theoretical guidance for the practical development of lithium-sulfur battery cathode materials. Finally, an outlook on the development of simulation calculations for lithium-sulfur batteries is provided.