Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquids
文献类型：期刊论文
| 作者 | Lu, Yunxiang1; Xu, Yanmin1; Lu, Ling1; Xu, Zhijian2 ; Liu, Honglai1
|
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2021-08-04 |
| 页码 | 11 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d1cp02100a |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Protic ionic liquids (PILs) have currently been indicated as promising alternative electrolytes in electrical storage devices, such as lithium-ion batteries and supercapacitors. However, compared with the well-studied aprotic ionic liquids (AILs), the knowledge of the interface between PILs and electrode material surfaces is very rare to date. In this work, the adsorption behaviors of three groups of PILs, i.e. pyrrolidinium-based, imidazolium-based, and ammonium-based, on graphite was systematically investigated using first-principles calculations. The corresponding AILs were also taken into account for comparison. The adsorption mechanism of these ILs on the surface is controlled by the interplay of strong electrostatic interactions between adsorbed ions, weak vdW forces between ILs and substrate, and many aromatic interactions including pi-pi stacking and C-H/N-HMIDLINE HORIZONTAL ELLIPSIS pi contacts. PILs do show quite different preferential interfacial interactions and structures on the graphite surface with respect to AILs, arising mainly from the anion-substrate interactions. Particularly, proton transfer takes place in the PILs consisting of the imidazolium/ammonium cation and the nitrate anion in the gas phase, but it tends to be attenuated or even disappears on graphite caused by interfacial interactions. |
| WOS关键词 | LITHIUM ; ELECTROLYTES ; AU(111) ; LAYER ; ADSORPTION ; STABILITY ; BEHAVIOR ; ADLAYER ; CATIONS |
| 资助项目 | National Natural Science Foundation of China[22078085] ; National Natural Science Foundation of China[91834301] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000686282800001 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/298008]  |
| 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.East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lu, Yunxiang,Xu, Yanmin,Lu, Ling,et al. Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquids[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021:11. |
| APA | Lu, Yunxiang,Xu, Yanmin,Lu, Ling,Xu, Zhijian,&Liu, Honglai.(2021).Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquids.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,11. |
| MLA | Lu, Yunxiang,et al."Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquids".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021):11. |
入库方式： OAI收割
来源：上海药物研究所
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