Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations

doi:10.1002/cphc.202000555

	Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations
	Hu, Tianyuan 1,2; Wang, Yanlei 1; Huo, Feng 1; He, Hongyan 1; Zhang, Suojiang 1,2
刊名	CHEMPHYSCHEM
	2021-01-27
页码	12
关键词	lithium polysulfides ionic liquids lithium-sulfur batteries molecular dynamics transport behaviors
ISSN号	1439-4235
DOI	10.1002/cphc.202000555
英文摘要	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 Li2S8 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.
资助项目	National Natural Science Foundation of China[21878295] ; Beijing Natural Science Foundation[2192052] ; Key Research Program of Frontier Sciences, CAS[QYZDB-SSW-SLH022]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000612040800001
资助机构	National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Key Research Program of Frontier Sciences, CAS
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/43250]
专题	中国科学院过程工程研究所
通讯作者	Huo, Feng
作者单位	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,Key Lab Gr, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Hu, Tianyuan,Wang, Yanlei,Huo, Feng,et al. Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations[J]. CHEMPHYSCHEM,2021:12.
APA	Hu, Tianyuan,Wang, Yanlei,Huo, Feng,He, Hongyan,&Zhang, Suojiang.(2021).Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations.CHEMPHYSCHEM,12.
MLA	Hu, Tianyuan,et al."Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations".CHEMPHYSCHEM (2021):12.