Combined first-principles statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium–sulfur (Li–S) batteries
Yannik Schütze, Ranielle de Oliveira Silva, Jiaoyi Ning, Jörg Rappich, Yan Lü, Victor G. Ruiz, Annika Bande, Joachim Dzubiella
Abstract
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.
Topics & Concepts
SulfurVulcanizationCathodePolymerLithium–sulfur batteryDensity functional theoryChemistryMaterials scienceLithium (medication)Chemical physicsComputational chemistryElectrodePhysical chemistryNatural rubberOrganic chemistryElectrochemistryEndocrinologyMedicineAdvanced Battery Materials and TechnologiesAdvancements in Battery MaterialsConducting polymers and applications