Theoretical Study of the Electrochemical Reduction of Sulfur in Lithium–Sulfur Cells: The Formation of Lithium Octasulfide

Results are presented from quantum-chemical simulations of the first stage of the electrochemical reduction of sulfur S8 to Li2S8. The thermal effects of the formation of all possible intermediates of the electrochemical reduction of sulfur to lithium octasulfide are estimated. The sequence of these elementary reactions is established. The structure and properties of the resulting intermediates are characterized via AIM.