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Soluble lithium polysulfide intermediates dissolve and shuttle during the process of charge/discharge, leading to the rapid capacity decline of a Li–S battery. Density functional theory (DFT) computation is used to research the thermodynamic behavior of the polysulfides. The computation indicates that the stable molecular structures tend to be in a ring shape. This is helpful for cathode modification at a molecular level to fix the polysulfides.

Insight on lithium polysulfide intermediates in a Li/S battery by density functional theory