Effect of Clusters on [Li] Solvation and Transport in Mixed Organic Compound/Ionic Liquid Electrolytes under External Electric Fields

doi:10.1021/acs.iecr.0c00296

	Effect of Clusters on [Li] Solvation and Transport in Mixed Organic Compound/Ionic Liquid Electrolytes under External Electric Fields
	Tan, Xin 1,3; Wang, Yanlei 3; Zhang, Yaqin 3; Wang, Meichen 3; Huo, Feng 3; He, Hongyan 1,2,3
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2020-06-17
卷号	59 期号:24 页码:11308-11316
ISSN号	0888-5885
DOI	10.1021/acs.iecr.0c00296
英文摘要	The utilization of ionic liquids (ILs) as electrolytes in lithium-ion batteries is of great academic and industrial significance. Previous studies have shown that clusters can be formed in IL electrolytes. However, the influence of clusters on [Li] solvation and transport is still ambiguous, especially under external electric fields. The structural, dynamical, and transport properties of mixed organic compound/IL electrolytes, consisting of lithium salts ([Li] [TFSI], [Li][BF4], and [Li][PF6]), organic solvents (ethylene carbonate (EC) and dimethyl carbonate (DMC)), and ILs ([EMIM] [TFSI], [EMIM][BF4], [EMIM] [PF6], and [PYR14][TFSI]) under external electric fields were investigated using molecular dynamics (MD) simulations. The results suggest a strong relationship between the cluster structures and the applied external electric fields. Under low electric fields, no obvious change of cluster structures was observed, but due to the electrophoretic effect, [Li] diffusion was weakened. Under high electric fields, the anions around [Li] could be partially substituted by DMC molecules, and it was found that [Li] diffusion could be increased significantly. The physical insights provided in the study demonstrate that the original larger ion clusters tend to be smaller on increasing the strength of the external electric fields, thereby enhancing the transport of [Li].
资助项目	National Science Fund for Excellent Young Scholars[21922813] ; National Natural Science Foundation of China[21776278] ; National Natural Science Foundation of China[21808220] ; Key Research Program of Frontier Sciences of CAS[QYZDB-SSW-SLH022] ; Fund of State Key Laboratory of Multiphase Complex Systems[MPCS-2019-A08] ; Youth Innovation Promotion Association of CAS[2017066]
WOS关键词	IONIC LIQUIDS ; MOLECULAR-DYNAMICS ; INITIAL CONFIGURATIONS ; ELECTROMAGNETIC-FIELDS ; SODIUM-CHLORIDE ; WATER ; CONDUCTIVITY ; SIMULATIONS ; SOLVENTS
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000542928000020
资助机构	National Science Fund for Excellent Young Scholars ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences of CAS ; Fund of State Key Laboratory of Multiphase Complex Systems ; Youth Innovation Promotion Association of CAS
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/41267]
专题	中国科学院过程工程研究所
通讯作者	He, Hongyan
作者单位	1.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, Peoples R China 2.Zhengzhou Inst Emerging Ind Technol, Zhengzhou 450000, Peoples R China 3.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, CAS Key Lab Green Proc & Engn,Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Tan, Xin,Wang, Yanlei,Zhang, Yaqin,et al. Effect of Clusters on [Li] Solvation and Transport in Mixed Organic Compound/Ionic Liquid Electrolytes under External Electric Fields[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2020,59(24):11308-11316.
APA	Tan, Xin,Wang, Yanlei,Zhang, Yaqin,Wang, Meichen,Huo, Feng,&He, Hongyan.(2020).Effect of Clusters on [Li] Solvation and Transport in Mixed Organic Compound/Ionic Liquid Electrolytes under External Electric Fields.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,59(24),11308-11316.
MLA	Tan, Xin,et al."Effect of Clusters on [Li] Solvation and Transport in Mixed Organic Compound/Ionic Liquid Electrolytes under External Electric Fields".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 59.24(2020):11308-11316.