The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes

Jiahuan Tong, Shengli Wu, Nicolas von Solms, Xiaodong Liang*, Feng Huo*, Qing Zhou, Hongyan He, Suojiang Zhang*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Ionic liquids (ILs) are used as electrolytes in high-performance lithium-ion batteries, which can effectively improve battery safety and energy storage capacity. All atom molecular dynamics simulation and experiment were combined to investigate the effect of the concentration of lithium salt on the performance of electrolytes of four IL solvents ([Cnmim][TFSI] and [Cnmim][FSI], n = 2, 4). The IL electrolytes exhibit higher density and viscosity; meanwhile, larger lithium ion transfer numbers as the concentration of LiTFSI increases. Furthermore, in order to explore the effect of the concentration of lithium salt on the ionic associations of Li+ and anion of IL, the microstructures of the lithium salt in various IL electrolytes at different concentrations were investigated. The structural analysis indicated that strong bidentate and monodentate coordination was found between Li+ and anion of all IL electrolytes. Both cis and trans isomerism of [FSI] were observed in [FSI]-type IL electrolyte systems. Furthermore, the existence of the ion cluster [Li[anion]x](x−1)− in IL electrolytes and the cluster became more closed and compact as the concentration of LiTFSI increases.
Original languageEnglish
Article number945
JournalFrontiers in Chemistry
Volume7
Number of pages10
ISSN2296-2646
DOIs
Publication statusPublished - 2020

Keywords

  • Ionic liquids
  • Electrolytes
  • Battery
  • Structure and property
  • MD simulations

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