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Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes
Tong, Jiahuan1,2; Xiao, Xingqing3; Liang, Xiaodong1; von Solms, Nicolas1; Huo, Feng2; He, Hongyan2; Zhang, Suojiang2
2019-09-21
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:35Pages:19216-19225
AbstractNew-generation lithium-ion batteries use ionic liquids (ILs) as electrolyte solutions, greatly enhancing the safety and energy storage capacity of the battery. Fundamental molecular insights are useful for understanding the advantages of high conductivity of IL solvent electrolytes over organic solvent ones. In this work, we computationally studied two organic solvents (DMC and DEC) and four IL solvents ([C(n)mim][BF4] and [C(n)mim][TFSI] (n = 2, 4)) to examine the physicochemical properties of high concentration electrolytes. As expected, the IL solvent electrolytes exhibit higher density and viscosity, and larger self-diffusion coefficients and conductivity than the organic solvent electrolytes. Further, the microstructures of the lithium salt LiTFSI in various solvent electrolytes were investigated to explore the effect of the organic and IL solvents on the ionic association of the ions Li+ and TFSI-. The structural analysis of LiTFSI revealed that the organic solvents restrict the free motion of the ions, reducing the conductivity of the electrolytes. The [BF4]-type IL electrolytes have higher conductivity than the [TFSI]-type IL electrolytes, especially [C(4)mim][BF4] with the highest conductivity among the IL-based electrolytes. More importantly, it was proved that the dissolution of LiTFSI in the IL solvents is an anion-driven process.
DOI10.1039/c9cp01848d
Language英语
WOS KeywordGEL ELECTROLYTE ; FORCE-FIELD ; LITFSI ; CARBONATE ; SIMULATIONS ; TRANSPORT ; MIXTURES ; CONDUCTIVITY ; BATTERIES ; DIFFUSION
Funding ProjectDepartment of Chemical & Biochemical Engineering, Technical University of Denmark ; General Program Youth of National Natural Science Foundation of China[21606232] ; General Program of National Natural Science Foundation of China[21878295] ; Major Program of National Natural Science Foundation of China[21890762] ; Beijing Natural Science Foundation[2192052] ; Key Research Program of Frontier Sciences, CAS[QYZDB-SSW-SLH022] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A01]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationDepartment of Chemical & Biochemical Engineering, Technical University of Denmark ; General Program Youth of National Natural Science Foundation of China ; General Program of National Natural Science Foundation of China ; Major Program of National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Key Research Program of Frontier Sciences, CAS ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences
WOS IDWOS:000486175400034
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/30915
Collection中国科学院过程工程研究所
Corresponding Authorvon Solms, Nicolas; Huo, Feng; Zhang, Suojiang
Affiliation1.Tech Univ Denmark, Dept Chem Sc Biochem Engn, DK-2800 Lyngby, Denmark
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, Beijing 100190, Peoples R China
3.North Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA
Recommended Citation
GB/T 7714
Tong, Jiahuan,Xiao, Xingqing,Liang, Xiaodong,et al. Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(35):19216-19225.
APA Tong, Jiahuan.,Xiao, Xingqing.,Liang, Xiaodong.,von Solms, Nicolas.,Huo, Feng.,...&Zhang, Suojiang.(2019).Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(35),19216-19225.
MLA Tong, Jiahuan,et al."Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.35(2019):19216-19225.
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