CAS OpenIR
Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations
Hu, Tianyuan1,2; Wang, Yanlei1; Huo, Feng1; He, Hongyan1; Zhang, Suojiang1,2
2021-01-27
Source PublicationCHEMPHYSCHEM
ISSN1439-4235
Pages12
AbstractLithium-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.
Keywordlithium polysulfides ionic liquids lithium-sulfur batteries molecular dynamics transport behaviors
DOI10.1002/cphc.202000555
Language英语
Funding ProjectNational Natural Science Foundation of China[21878295] ; Beijing Natural Science Foundation[2192052] ; Key Research Program of Frontier Sciences, CAS[QYZDB-SSW-SLH022]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China ; Beijing Natural Science Foundation ; Key Research Program of Frontier Sciences, CAS
WOS IDWOS:000612040800001
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/43251
Collection中国科学院过程工程研究所
Corresponding AuthorHuo, Feng
Affiliation1.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
Recommended Citation
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.
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