The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes
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...
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Frontiers Media S.A.
2020-02-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/article/10.3389/fchem.2019.00945/full |
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| author | Jiahuan Tong Jiahuan Tong Shengli Wu Nicolas von Solms Xiaodong Liang Feng Huo Qing Zhou Qing Zhou Hongyan He Suojiang Zhang Suojiang Zhang |
| author_facet | Jiahuan Tong Jiahuan Tong Shengli Wu Nicolas von Solms Xiaodong Liang Feng Huo Qing Zhou Qing Zhou Hongyan He Suojiang Zhang Suojiang Zhang |
| author_sort | Jiahuan Tong |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-11T06:31:43Z |
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| id | doaj.art-cae890929b3d4837868615a9bd106281 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-11T06:31:43Z |
| publishDate | 2020-02-01 |
| publisher | Frontiers Media S.A. |
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| series | Frontiers in Chemistry |
| spelling | doaj.art-cae890929b3d4837868615a9bd1062812022-12-22T01:17:30ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462020-02-01710.3389/fchem.2019.00945505060The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based ElectrolytesJiahuan Tong0Jiahuan Tong1Shengli Wu2Nicolas von Solms3Xiaodong Liang4Feng Huo5Qing Zhou6Qing Zhou7Hongyan He8Suojiang Zhang9Suojiang Zhang10Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, ChinaDepartment of Chemical & Biochemical Engineering, Technical University of Denmark, Lyngby, DenmarkBeijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, ChinaDepartment of Chemical & Biochemical Engineering, Technical University of Denmark, Lyngby, DenmarkDepartment of Chemical & Biochemical Engineering, Technical University of Denmark, Lyngby, DenmarkBeijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, ChinaBeijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, ChinaCollege of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, ChinaBeijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, ChinaBeijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, ChinaCollege of Chemistry and Chemical Engineering, University of Chinese Academy of Sciences, Beijing, ChinaIonic 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.https://www.frontiersin.org/article/10.3389/fchem.2019.00945/fullionic liquidselectrolytesbatterystructure and propertyMD simulations |
| spellingShingle | Jiahuan Tong Jiahuan Tong Shengli Wu Nicolas von Solms Xiaodong Liang Feng Huo Qing Zhou Qing Zhou Hongyan He Suojiang Zhang Suojiang Zhang The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes Frontiers in Chemistry ionic liquids electrolytes battery structure and property MD simulations |
| title | The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes |
| title_full | The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes |
| title_fullStr | The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes |
| title_full_unstemmed | The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes |
| title_short | The Effect of Concentration of Lithium Salt on the Structural and Transport Properties of Ionic Liquid-Based Electrolytes |
| title_sort | effect of concentration of lithium salt on the structural and transport properties of ionic liquid based electrolytes |
| topic | ionic liquids electrolytes battery structure and property MD simulations |
| url | https://www.frontiersin.org/article/10.3389/fchem.2019.00945/full |
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