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Understanding Structural and Transport Properties of Dissolved Li 2 S 8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations
Author(s) -
Hu Tianyuan,
Wang Yanlei,
Huo Feng,
He Hongyan,
Zhang Suojiang
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000555
Subject(s) - ionic liquid , electrolyte , solvation , trifluoromethanesulfonate , chemistry , molecular dynamics , inorganic chemistry , ionic conductivity , ion , lithium (medication) , solubility , chemical physics , dissociation (chemistry) , electrochemistry , computational chemistry , organic chemistry , electrode , medicine , endocrinology , catalysis
Lithium‐sulfur batteries with high energy density are considered as one of the most promising future energy storage devices. However, the parasitic lithium polysulfides shuttle phenomenon severely hinders the commercialization of such batteries. Ionic liquids have been found to suppress the lithium polysulfides solubility, diminishing the shuttle effect effectively. Herein, we performed classical molecular dynamics simulations to explore the microscopic mechanism and transport behaviors of typical Li 2 S 8 species in ionic liquids and ionic liquid‐based electrolyte systems. We found that the trifluoromethanesulfonate anions ([OTf] − ) exhibit higher coordination strength with lithium ions compared with bis(trifluoromethanesulfonyl)imide anions ([TFSI] − ) in static microstructures. However, the dynamical characteristics indicate that the presence of the [OTf] − anions in ionic liquid electrolytes bring faster Li + exchange rate and easier dissociation of Li + solvation structures. Our simulation models offer a significant guidance to future studies on designing ionic liquid electrolytes for lithium‐sulfur batteries.