Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquids

doi:10.1039/d1cp02100a

	Interfacial interactions and structures of protic ionic liquids on a graphite surface: A first-principles study and comparison with aprotic ionic liquids
	Lu, Yunxiang 1; Xu, Yanmin 1; Lu, Ling 1; Xu, Zhijian 2; Liu, Honglai 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	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.
资助项目	National Natural Science Foundation of China[22078085] ; National Natural Science Foundation of China[91834301]
WOS关键词	LITHIUM ; ELECTROLYTES ; AU(111) ; LAYER ; ADSORPTION ; STABILITY ; BEHAVIOR ; ADLAYER ; CATIONS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000686282800001
内容类型	期刊论文
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.