Vibrational spectrum of 1-ethyl-3-methylimidazolium tetrafluoroborate on graphene surface

doi:10.1016/j.molliq.2020.113340

	Vibrational spectrum of 1-ethyl-3-methylimidazolium tetrafluoroborate on graphene surface
	Zhang, Jiao 1; Guan, Yongji 1; Wang, Jinyuan 3; Yang, Fulong4 ; Jing, Huanwang 3; Zhang, Xiaoping 1; Deng, Youquan 2
	2020-08-01
发表期刊	Journal of Molecular Liquids
ISSN	01677322
卷号	311
摘要	Ionic liquids (ILs) are promising novel solvents for energy harvesting and understanding the graphene/ILs interface structural characteristics is required. In this study, we calculate the vibrational spectrum (VS) of 1-ethyl-3-methylimidazolium tetrafluoroborate ([Emim][BF4]) pair on graphene surface in the range from 10 to 3500 cm−1 and systemically investigate the influence of the graphene on the VS of [Emim][BF4] using density functional theory. The results show 24 vibrational bands (VBs) with obvious shifting. The VBs at 3170.26 and 3033.51 cm−1 show a redshift of 59.46 and 14.95 cm−1 respectively which was mainly caused by the enhanced hydrogen bond strength of C2[sbnd]HF and F atoms with the C[sbnd]H on the ethyl chain. The VBs at 101.49 and 1417.43 cm−1 show a blueshift of 62.43 and 23.86 cm−1 due to the enhancement of induction effect of [Emim][BF4] on graphene surface (from −44.68 to −45.42 kJ mol−1). The VB at 86.91 cm−1 shows a redshift of 59.43 cm−1 which can be ascribed to the reduction of the whole interaction energy between the cation and anion of [Emim][BF4] on graphene surface (from −367.06 to −356.06 kJ·mol−1). Overall, these shifts of the VS are mainly attributed to the attraction between graphene and anion [BF4]−, which is dominated by the induction and dispersion interaction accounting for 63.43% and 34.37% of the attraction interaction respectively. Due to this attraction, the anion [BF4]− move closer to the surface of graphene. © 2018 Elsevier B.V.
关键词	Density functional theory Energy harvesting Hydrogen bonds Ionic liquids Ions Red Shift Vibrational spectra 1-ethyl-3-methylimidazolium tetrafluoroborate Dispersion interaction Interaction energies Ionic liquid (ils) Novel solvents Structural characteristics Vibrational bands
DOI	10.1016/j.molliq.2020.113340
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000545303600065
出版者	Elsevier B.V., Netherlands
EI入藏号	20202108699466
EI主题词	Graphene
EI分类号	525.5 Energy Conversion Issues - 801.4 Physical Chemistry - 804 Chemical Products Generally - 931.3 Atomic and Molecular Physics
来源库	Compendex
分类代码	525.5 Energy Conversion Issues - 801.4 Physical Chemistry - 804 Chemical Products Generally - 931.3 Atomic and Molecular Physics
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/115524
专题	电气工程与信息工程学院
通讯作者	Zhang, Xiaoping; Deng, Youquan
作者单位	1.Lanzhou Univ, Sch Informat Sci & Engn, Inst Optoelect & Electromagnet Informat, Lanzhou 730000, Peoples R China; 2.Chinese Acad Sci, Ctr Green Chem & Catalysis, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China; 3.Lanzhou Univ, Coll Chem & Chem Engn, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China; 4.Lanzhou Univ Technol, Coll Elect & Informat Engn, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Jiao,Guan, Yongji,Wang, Jinyuan,et al. Vibrational spectrum of 1-ethyl-3-methylimidazolium tetrafluoroborate on graphene surface[J]. Journal of Molecular Liquids,2020,311.
APA	Zhang, Jiao.,Guan, Yongji.,Wang, Jinyuan.,Yang, Fulong.,Jing, Huanwang.,...&Deng, Youquan.(2020).Vibrational spectrum of 1-ethyl-3-methylimidazolium tetrafluoroborate on graphene surface.Journal of Molecular Liquids,311.
MLA	Zhang, Jiao,et al."Vibrational spectrum of 1-ethyl-3-methylimidazolium tetrafluoroborate on graphene surface".Journal of Molecular Liquids 311(2020).