The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study
Sina Klostermann, Joachim Kappler, Alexander Waigum, Michael R. Buchmeiser, Andreas Köhn, Johannes Kästner
Abstract
We used density functional theory to investigate the discharge mechanism of sulfurized poly(acrylonitrile) (SPAN). The nucleation of Li 2 S on the SPAN backbone is identified as a key factor to explain the low loss of active material.
Topics & Concepts
ElectrolytePolysulfidePolyacrylonitrileSulfurElectrochemistryCathodeInorganic chemistryChemical engineeringPropylene carbonateMaterials scienceAcrylonitrileBattery (electricity)CarbonateLithium (medication)ChemistryElectrodeMetallurgyPolymerComposite materialCopolymerQuantum mechanicsPhysicsMedicinePower (physics)Physical chemistryEndocrinologyEngineeringAdvanced Battery Materials and TechnologiesFlame retardant materials and propertiesAdvancements in Battery Materials