|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Materials for Energy Conversion and Storage
||Analysis of Discharge Reactions and Electrolyte Effects at the Cathode of Li/S Batteries
||Perla Balbuena, Saul Perez Beltran, Ethan Kamphaus, Jaebeom Han
|On-Site Speaker (Planned)
Li/S batteries are promising energy storage and conversion devices for the next generation of electrical vehicles. One important challenge for the efficient performance of these batteries is the full utilization of the sulfur cathode. Usually, S is mixed with C in order to enhance the cathode electronic conductivity. However, details of the cathode microstructure and how it affects the discharge and charge reactions are not understood. Here we use classical molecular dynamics simulations with a reactive force field to characterize the cathode microstructure, the discharge reactions from the lithiation to the polysulfide (PS) formation, dissolution of the long chain PS species, and precipitation of the short chain PSs. Density functional theory and ab initio molecular dynamics simulations yield details about the polysulfide solvation and shuttle migration. Finally, we elucidate the effect of the mixture of electrolyte additives and solvents on the oxidation and reduction potentials of typical solvents and salts.