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

文献类型：期刊论文

作者Hu, Tianyuan1,2; Wang, Yanlei1; Huo, Feng1; He, Hongyan1; Zhang, Suojiang1,2
刊名CHEMPHYSCHEM
出版日期2021-01-27
页码12
关键词lithium polysulfides ionic liquids lithium-sulfur batteries molecular dynamics transport behaviors
ISSN号1439-4235
DOI10.1002/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
WOS记录号WOS:000612040800001
出版者WILEY-V C H VERLAG GMBH
资助机构National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Key Research Program of Frontier Sciences, CAS
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.

入库方式： OAI收割

来源：过程工程研究所

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