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

Steffen Jeschke (Institutionen för fysik, Kondenserade materiens fysik (Chalmers)) ; Patrik Johansson (Institutionen för fysik, Kondenserade materiens fysik (Chalmers))
Chemistry-a European Journal (0947-6539). Vol. 23 (2017), 38, p. 9130-9136.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: computer chemistry, electrolyte design, lithium-sulfur batteries, sulfur, solubility, thermodynamics

Denna post skapades 2017-08-14. Senast ändrad 2017-09-18.
CPL Pubid: 251082


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