Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation
文献类型：期刊论文
| 作者 | Liu, Na2; Liang, Jinwei2; Lu, Yunxiang2; Xu, Zhijian1 ; Liu, Honglai2
|
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2024-02-01 |
| 卷号 | 836页码:6 |
| ISSN号 | 0009-2614 |
| 关键词 | Protic ionic liquids Dissociation reactions SEI Li metal |
| DOI | 10.1016/j.cplett.2023.141026 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Interfacial structures and dissociation reactions of protic ionic liquids (PILs) comprising five protic cations with two common sulfonylimide anions on the Li(0 0 1) surface were investigated using first-principles calculations and ab initio molecular dynamics simulations. Both the anions rapidly decompose, yielding LiF, Li2O and Li2S species as well as large fragments, e.g. NSO2CF3 and NSO2. Particularly, the proton attached to the N atom generally segregates from the cations and generates LiOH with the O atom from the anions and the surface Li atom. In addition, detailed comparisons of reaction mechanisms between PIL-based and AIL-based systems were also made. |
| WOS关键词 | LITHIUM-METAL ; ELECTROLYTES ; DENSITY ; COMBINATION ; GRADIENT ; DEVICES ; ANION |
| 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:001139599000001 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/308642]  |
| 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, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai Inst Mat Med, 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 | Liu, Na,Liang, Jinwei,Lu, Yunxiang,et al. Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation[J]. CHEMICAL PHYSICS LETTERS,2024,836:6. |
| APA | Liu, Na,Liang, Jinwei,Lu, Yunxiang,Xu, Zhijian,&Liu, Honglai.(2024).Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation.CHEMICAL PHYSICS LETTERS,836,6. |
| MLA | Liu, Na,et al."Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation".CHEMICAL PHYSICS LETTERS 836(2024):6. |
入库方式： OAI收割
来源：上海药物研究所
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