Density functional theory study of adsorption of ionic liquids on graphene oxide surface

doi:10.1016/j.ces.2021.116946

	Density functional theory study of adsorption of ionic liquids on graphene oxide surface
	He, Yanjing 3,4; Guo, Yandong 4; Yan, Fang 3,4; Yu, Tianhao 3; Liu, Lei 3; Zhang, Xiaochun 3; Zheng, Tao 1,2
刊名	CHEMICAL ENGINEERING SCIENCE
	2021-12-14
卷号	245 页码:13
关键词	Ionic liquids Graphene oxide Density functional theory Adsorption
ISSN号	0009-2509
DOI	10.1016/j.ces.2021.116946
通讯作者	Guo, Yandong(gyd1030@163.com) ; Zhang, Xiaochun(xchzhang@ipe.ac.cn)
英文摘要	Understanding the interaction between ionic liquids (ILs) and graphene oxide (GO) is essential for the wide application of IL-GO systems. In this study, the microstructure formed by ILs ([Bmim][BF4], [Bmim][B(CN)(4)], [Bmim][PF6] [Bmim][TF2N]) on the surface of GO and the interaction between these species were investigated using density functional theory. The orbital energy, charge transfer, and influence of adsorption on the hydrogen bonds between the cations and anions were considered. Calculations of the orbital energy and density of states indicate that the HOMO-LUMO energy gap of the ILs is reduced after adsorption on the surface of GO. Atoms in molecules (AIM) analysis showed that the hydrogen bonding interaction between the cations and anions of the ILs decreased when the ILs were adsorbed on GO. Charge transfer between the ILs and GO plays an important role in adsorption of the ILs on GO. When the ILs were on the hydroxyl side of the GO surface, the main operative forces were hydrogen bonds and van der Waals interactions. However, when the ILs were not on the hydroxyl side of the GO surface, weak van der Waals interactions between the ILs and GO played a key role, mainly via X center dot center dot center dot pi, C-H center dot center dot center dot pi, and pi center dot center dot center dot pi interactions. (C) 2021 Elsevier Ltd. All rights reserved.
资助项目	National Natural Science Foundation of China[21978293] ; National Natural Science Foundation of China[U1704251] ; National Natural Science Foundation of China[21978294] ; National Natural Science Foundation of China[22078024] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA 21030500] ; Innovation Academy for Green Manufacture[IAGM2020C18] ; LiaoNing Revitalization Talents Program[XLYC2007175] ; Educational Commission of Liaoning Province of China[LQ2020001] ; CAS Pioneer Hundred Talents Program
WOS关键词	CATION-ANION INTERACTION ; MEMBRANES ; IMIDAZOLIUM ; INTERFACE ; COMPOSITE
WOS研究方向	Engineering
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000703560600011
资助机构	National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Innovation Academy for Green Manufacture ; LiaoNing Revitalization Talents Program ; Educational Commission of Liaoning Province of China ; CAS Pioneer Hundred Talents Program
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/34783]
专题	中国科学院广州能源研究所
通讯作者	Guo, Yandong; Zhang, Xiaochun
作者单位	1.Chinese Acad Sci, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China 2.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China 3.Chinese Acad Sci, Inst Proc Engn, Innovat Acad Green Manufacture,Beijing Key Lab Io, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China 4.Bohai Univ, Coll Math Sci, Jinzhou 121013, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	He, Yanjing,Guo, Yandong,Yan, Fang,et al. Density functional theory study of adsorption of ionic liquids on graphene oxide surface[J]. CHEMICAL ENGINEERING SCIENCE,2021,245:13.
APA	He, Yanjing.,Guo, Yandong.,Yan, Fang.,Yu, Tianhao.,Liu, Lei.,...&Zheng, Tao.(2021).Density functional theory study of adsorption of ionic liquids on graphene oxide surface.CHEMICAL ENGINEERING SCIENCE,245,13.
MLA	He, Yanjing,et al."Density functional theory study of adsorption of ionic liquids on graphene oxide surface".CHEMICAL ENGINEERING SCIENCE 245(2021):13.