Predicting the Solubility of Sulfur: A COSMO-RS-Based Approach to Investigate Electrolytes for Li-S Batteries.

Lithium-sulfur (Li-S) batteries are, in theory, considering their basic reactions, very promising from a specific energy density point of view, but have poor power rate capabilities. The dissolution of sulfur from the C/S cathode in the electrolyte is a rate-determining and crucial step for the functionality. To date, time-consuming experimental methods, such as HPLC/UV, have been used to quantify the corresponding solubilities. Here, we use a computational fluid-phase thermodynamics approach, the conductor-like screening model for real solvents (COSMO-RS), to compute the solubilities of sulfur in different binary and ternary electrolytes. By using both explicit and implicit solvation approaches for lithium bistrifluoromethanesulfonimidate (LiTFSI)-containing electrolytes, a deviation of <0.4 log units was achieved with respect to experimental data, within the range of experimental error, thus proving COSMO-RS to be a useful tool for exploring novel Li-S battery electrolytes.