Predicting the Solubility of Sulfur: A COSMO-RS-Based Approach to Investigate Electrolytes for Li-S Batteries.
Chemistry
; 23(38): 9130-9136, 2017 Jul 06.
Article
em En
| MEDLINE
| ID: mdl-28449381
ABSTRACT
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 <0.4â
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Chemistry
Assunto da revista:
QUIMICA
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
Suécia