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Article Navigation >  Green Energy&Environment  > 2019  >  4(1): 38-48
Hongping Li, Beibei Zhang, Wei Jiang, Wenshuai Zhu, Ming Zhang, Chao Wang, Jingyu Pang, Huaming Li. A comparative study of the extractive desulfurization mechanism by Cu(II) and Zn-based imidazolium ionic liquids. Green Energy&Environment, 2019, 4(1): 38-48. doi: 10.1016/j.gee.2017.10.003
Citation: Hongping Li, Beibei Zhang, Wei Jiang, Wenshuai Zhu, Ming Zhang, Chao Wang, Jingyu Pang, Huaming Li. A comparative study of the extractive desulfurization mechanism by Cu(II) and Zn-based imidazolium ionic liquids. Green Energy&Environment, 2019, 4(1): 38-48. doi: 10.1016/j.gee.2017.10.003
shu

A comparative study of the extractive desulfurization mechanism by Cu(II) and Zn-based imidazolium ionic liquids

doi: 10.1016/j.gee.2017.10.003
  • a.

    Institute for Energy Research, Jiangsu University, Zhenjiang 212013, China

  • b.

    School of Energy and Power Engineering, Jiangsu University, Zhenjiang 212013, China

  • c.

    School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, China

More Information
  • Corresponding author: E-mail address: zhuws@ujs.edu.cn (Wenshuai Zhu); E-mail address: lihm@ujs.edu.cn (Huaming Li)
  • Received date 02 July 2017, Accepted date 30 October 2017, RevRecd date 28 September 2017, Available online 05 November 2017, Publish date 31 January 2019,
    Abstract
  • A comparative study of the extractive desulfurization (EDS) mechanism by Cu(II) and Zn-based ILs ([C4mim]2[MCl4], M = Cu(II) or Zn) has been performed. It is found that the π–π interaction and C-H⋯π interaction play important roles in EDS for both Cu(II) and Zn-based ILs, which is different from Al, Fe-based ILs. In the gas phase models, the interaction energy between Zn-based ILs and dibenzothiophene (DBT) is stronger than the interaction energy of Cu(II)-based ILs. In order to consider the solvent effect, a generic ionic liquid of solvation model has been implemented, which is few considered in the previous calculations of EDS. It is interesting to find that the gap of interaction energies between Cu(II), Zn-based ILs and DBT are reduced when the solvent effect is considered. In addition, by combined discussion of currently theoretical and experimental evidences for metal-based ILs with different compositions, we firstly propose that the EDS performance should be influenced by the balance of the contribution of cation, metal-based anion, metal chlorides and the viscosity.

     

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