Formation of Large Polysulfide Complexes during the Lithium-Sulfur Battery Discharge

Sulfur cathodes have much larger capacities than do the components in commercial lithium-ion batteries, but their long-term performance suffers due to diffusion of soluble polysulfides into the electrolyte. This first-principles molecular dynamics study reveals the formation at high Li/S ratios of large, i00exn00exs00exo00exl00exu00exb00exl00exe Li-S clusters that ultimately fuse into a network, and also predicts stabilization of soluble polysulfides by functionalized graphene-based materials incorporated into the cathode. These results offer a road map for progress in battery technology.