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A combined DFT–statistical mechanics multi-scale approach unravels the structure of a vulcanized polymer cathode for Li–S batteries and is further supported by Raman spectroscopy. Pentasulfide inter-chain crosslinks are dominant after vulcanization.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Combined first-principles statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium–sulfur (Li–S) batteries