Interfacial structures and decomposition reactions of hybrid anion-based ionic liquids at lithium metal surface from first-principles and ab initio molecular dynamics
文献类型：期刊论文
| 作者 | Lu, Yunxiang2; Tian, Ye2; Xu, Zhijian1 ; Liu, Honglai2
|
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 2022-11-15 |
| 卷号 | 366页码:11 |
| ISSN号 | 0167-7322 |
| 关键词 | Ionic liquids Hybrid anions SEI Interfacial Decomposition |
| DOI | 10.1016/j.molliq.2022.120232 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Ionic liquids (ILs) based on hybrid anions have recently been investigated as appealing alternative electrolytes for energy storage devices, because such asymmetric anions have the potential to reduce melting point and inhibit crystallization of ILs without losing advantages found for the common symmetric ones. In this work, interfacial structures and decomposition reactions of the ILs consisting of two hybrid anions (FTFSI- and MCTFSI-) with the [BMP] cation at lithium metal surface were intensively studied using the combination of first-principles DFT calculations and ab initio molecular dynamics (AIMD) simulations. The corresponding ILs comprising the symmetric anions (TFSI- and FSI-) were also considered for comparison. The adsorption of the ILs on the surface is governed by the interactions between the anions and the substrate mainly via the Li-O bonds. For [BMP][FTFSI] rapid decomposition of the anion triggered by the S-F and S-N bond cleavage was observed, while the first reaction step for [BMP][MCTFSI] involves the breaking of the C-S and S-N bonds of the anion. Particularly, the differences of adsorption properties and reaction mechanisms for these two classes of ILs on the Li surface were demonstrated in detail. (c) 2022 Elsevier B.V. All rights reserved. |
| WOS关键词 | ELECTROLYTE INTERPHASE SEI ; TOTAL-ENERGY CALCULATIONS ; DENSITY ; FLUOROSULFONYL-(TRIFLUOROMETHANESULFONYL)IMIDE ; BIS(FLUOROSULFONYL)IMIDE ; GRADIENT ; BEHAVIOR |
| 资助项目 | National Natural Science Foundation of China ; [22078085] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000860600500002 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/302613]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Yunxiang,Tian, Ye,Xu, Zhijian,et al. Interfacial structures and decomposition reactions of hybrid anion-based ionic liquids at lithium metal surface from first-principles and ab initio molecular dynamics[J]. JOURNAL OF MOLECULAR LIQUIDS,2022,366:11. |
| APA | Lu, Yunxiang,Tian, Ye,Xu, Zhijian,&Liu, Honglai.(2022).Interfacial structures and decomposition reactions of hybrid anion-based ionic liquids at lithium metal surface from first-principles and ab initio molecular dynamics.JOURNAL OF MOLECULAR LIQUIDS,366,11. |
| MLA | Lu, Yunxiang,et al."Interfacial structures and decomposition reactions of hybrid anion-based ionic liquids at lithium metal surface from first-principles and ab initio molecular dynamics".JOURNAL OF MOLECULAR LIQUIDS 366(2022):11. |
入库方式： OAI收割
来源：上海药物研究所
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