Redox induced electron transfer in lithium polysulfide – A DFT study

This study reports the existence of redox-induced electron transfer in lithium polysulfides (RIET). The presence of redox-induced electron transfer in lithium polysulfides is confirmed using a DFT study. The sulfur gets oxidized, and lithium gets reduced during the removal of an electron from lithium polysulfides. The condensed Fukui function from Natural Population Analysis (NPA) charge and electron density augment RIET. The higher number of sulfur contributes to the total nucleophilic character of lithium polysulfide and holds lithium tightly. The presence of an electric field enhances the nucleophilicity of sulfur atoms and, hence, the reactivity of lithium polysulfides.