Functional group-dependent anchoring effect of titanium carbide-based MXenes for lithium-sulfur batteries: A computational study

The large-scale practical application of lithium-sulfur (Li-S) batteries cannot be relized unless the challenge of dissolving of soluble lithium polysulfides (Li2Sn) species in electrolytes can be solved. Herein, by means of density functional theory (DFT) computations, we systematically exploited the anchoring effects of various titanium carbide-based MXenes for Li-S batteries. Our results revealed that, due to the attraction between Li ions in Li2Sn species and O atoms in Ti2CO2 and Ti3C2O2 monolayer, the two Mxenes can strongly interact with Li2Sn species with remarkable but not too strong binding strength to effectively immobilize the soluble polysulfides. Especially, the intactness of the Li2Sn species can be well saved, although the LiS bonds are weakened. Therefore, Ti2CO2 and Ti3C2O2 monolayers are quite promising anchoring materials with good cycling performances for Li-S batteries.