Molecular level understanding of chemical reactions in the Lithium-Sulfur (Li-S) energy storage systems is extremely beneficial to guide discovery of high-performance energy storage devices. The Li-S battery (secondary cell or redox flow) technology is a promising future alternative to the present lithium intercalation-based energy storage. This contribution elaborates the application of quantum chemical methods to predict the reaction mechanisms during the discharge process of Li-S systems and the reactivity of polysulfides towards the electrolyte.

Towards a molecular level understanding of reactions in Li-S electrical energy storage systems

249th National Meeting (2015)

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