Theoretical Study of the Electrochemical Reduction of Sulfur in Lithium–Sulfur Cells: The Formation of Lithium Octasulfide
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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.
Keywords:quantum-chemical study DFT CCSD QTAIM lithium polysulfide lithium–sulfur battery
This work was performed as part of State Task topic no. AAAA-A17-117011910031-7 and Russian Science Foundation project no. 17-73-20115. All calculations were carried out on a cluster at the regional shared computer equipment center of the Ufa Institute of Chemistry UFRС RAS. Our quantum-chemical calculations of the thermal effects of the elementary stages of the electrochemical reduction of sulfur to lithium octasulfide were supported by a grant from the Russian Science Foundation. The AIM analysis was performed as part of our State Task.
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