Effect of Clusters on [Li] Solvation and Transport in Mixed Organic Compound/Ionic Liquid Electrolytes under External Electric Fields
文献类型：期刊论文
| 作者 | Tan, Xin2,3; Wang, Yanlei2; Zhang, Yaqin2; Wang, Meichen2; Huo, Feng2; He, Hongyan1,2,3 |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| 出版日期 | 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]. |
| WOS关键词 | IONIC LIQUIDS ; MOLECULAR-DYNAMICS ; INITIAL CONFIGURATIONS ; ELECTROMAGNETIC-FIELDS ; SODIUM-CHLORIDE ; WATER ; CONDUCTIVITY ; SIMULATIONS ; SOLVENTS |
| 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研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000542928000020 |
| 出版者 | AMER CHEMICAL SOC |
| 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 |
| 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.Zhengzhou Inst Emerging Ind Technol, Zhengzhou 450000, Peoples R China 2.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 3.Univ Chinese Acad Sci, Sch Chem & Chem Engn, Beijing 100049, 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. |
入库方式： OAI收割
来源：过程工程研究所
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