Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes

doi:10.1039/c9cp01848d

	Insights into the solvation and dynamic behaviors of a lithium salt in organic- and ionic liquid-based electrolytes
	Tong, Jiahuan 1,3; Xiao, Xingqing 2; Liang, Xiaodong 3; von Solms, Nicolas 3; Huo, Feng 1; He, Hongyan 1; Zhang, Suojiang 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2019-09-21
卷号	21 期号:35 页码:19216-19225
ISSN号	1463-9076
DOI	10.1039/c9cp01848d
英文摘要	New-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.
资助项目	Department 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关键词	GEL ELECTROLYTE ; FORCE-FIELD ; LITFSI ; CARBONATE ; SIMULATIONS ; TRANSPORT ; MIXTURES ; CONDUCTIVITY ; BATTERIES ; DIFFUSION
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000486175400034
资助机构	Department 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
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/30914]
专题	中国科学院过程工程研究所
通讯作者	von Solms, Nicolas; Huo, Feng; Zhang, Suojiang
作者单位	1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, Beijing 100190, Peoples R China 2.North Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA 3.Tech Univ Denmark, Dept Chem Sc Biochem Engn, DK-2800 Lyngby, Denmark
推荐引用方式 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.