fig5

Figure 5. Applications of DFT for K-S batteries. (A) Adsorption interactions between polysulfides and the host material (Reproduced with permission from^[65]. Copyright 2022, Multidisciplinary Digital Publishing Institute). (B) K⁺ diffusion behavior on the cathode (Reproduced with permission from^[68]. Copyright 2024, American Chemical Society). (C) Electronic structure properties of cathode (Reproduced with permission from^[41]. Copyright 2025, Springer Nature). (D) Reaction kinetics of conversion between polysulfide species (Reproduced with permission from^[31]. Copyright 2024, Springer Nature).