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 2; Guan, Yongji 2; Wang, Jinyuan 4; Yang, Fulong 1; Jing, Huanwang 4; Zhang, Xiaoping 2; Deng, Youquan 3
刊名	Journal of Molecular Liquids
	2020-08-01
卷号	311
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
ISSN号	01677322
DOI	10.1016/j.molliq.2020.113340
英文摘要	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.
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	Elsevier B.V., Netherlands
WOS记录号	WOS:000545303600065
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/115524]
专题	电气工程与信息工程学院
作者单位	1.College of Electrical and Information Engineering, Lanzhou University of Technology, Lanzhou; 730050, China 2.Institute of Optoelectronics and Electromagnetic Information, School of Information Science and Engineering, Lanzhou University, Lanzhou; 730000, China; 3.Centre for Green Chemistry and Catalysis, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou; 730000, China; 4.State Key Laboratory of Applied Organic Chemistry, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou; 730000, 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).