First-Principle study of lithium polysulfide adsorption on heteroatom doped graphitic carbon nitride for Lithium-Sulfur batteries

Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium–sulfur batteries using density functional theory

“…47 Grimme's DFT-D2 method has been used to account for vdW interactions in other studies involving LiPSs adsorption. [48][49][50][51][52] The vdW correction was again important for higher-order polysulfides.…”

“…These interactions play an important role in suppressing LiPSs shuttling and improving the cycling life of LSB systems. Recently, we revealed 52 the potential of g-C 3 N 4 and its heteroatom-doped systems (B, O, P, and S) for use as chemical anchoring materials for LiPSs (Fig. 7b).…”

1D confined materials synthesized via a coating method for thermal catalysis and energy storage applications

“…[174][175][176] However, problems such as the low conductivity of S and Li 2 S, and the shuttle effect which means the loss of S as a result of their dissolution and migration in ether-based electrolyte, as well as the large volume changes lead to low reversible capacity and short cycling life, which need to be solved before their practical application. 59,177,178 Designing 1D conned electrode materials within a carbon layer can be one of the most effective strategies to combat these problems. Specically, the energy density can be greatly increased by loading considerable sulphur in the cavity of the 1D conned structure.…”

“…can be solved. 28,[57][58][59] Further, the specic surface area and porosity can also be greatly increased aer carbon coating, facilitating the diffusion and transportation of electrolyte, electrons and ions during cycling. Furthermore, the coated carbon layer can also be doped with various heteroatoms such as N and P to provide more active sites for ion storage and further increase the conductivity, boosting their electrochemical performance for example energy density, rate capability, reversible capacity, and cycle life.…”

Computational screening of functionalized MXenes to catalyze the solid and non-solid conversion reactions in cathodes of lithium–sulfur batteries

“…To address these issues suffered by S electrodes, one of the most favorable strategies is employing conductive matrixes to load sulfur particles, such as several polar and nonpolar carbonaceous structures, 5,[16][17][18][19][20] transition-metal carbides, [21][22][23][24][25][26] transition-metal oxides, [27][28][29][30][31] transition-metal nitrides, [32][33][34][35][36] and transition-metal sulfides, [37][38][39] based on their confinement abilities for polysulfides through physical and chemical interactions. The composited electrodes can usually improve the electronic conductivity, relaxing the volume expansion during the conversion processes from sulfur to Li 2 S and anchoring the mobile polysulfides to some extent.…”