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Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
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How to select ionic liquids as extracting agents systematically: a special case study for extractive denitrification

Shurong Gao1,2,3, Jiaxin Jin1,2, Masroor Abro3

  • 1State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electric Power University Beijing 102206 China gaoshurong@ncepu.edu.cn +86-10-6443-3570 +86-10-6443-3570.

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Ionic liquids (ILs) enhance extractive denitrification of shale oil. Specific IL anions improve selectivity for nitrogen compounds, while lower solubility reduces loss and contamination, optimizing the process.

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Area of Science:

  • Chemical Engineering
  • Materials Science

Background:

  • Extractive denitrification (EDN) of shale oil using ionic liquids (ILs) is industrially promising.
  • Higher IL selectivity for N-compounds and lower solubility in shale oil are crucial for efficient EDN.

Purpose of the Study:

  • To theoretically evaluate the selectivity of 70 ILs for N-compounds in shale oil using COSMO-RS.
  • To investigate the impact of IL structure, shale oil composition, and N-compound properties on EDN performance.

Main Methods:

  • Utilized COSMO-RS to calculate IL selectivity for pyridine, quinoline, and indole.
  • Analyzed micro-level interactions (hydrogen bonding, π-π interactions) via σ-surface and σ-profile.
  • Performed experimental EDN to validate theoretical predictions.

Main Results:

  • IL selectivity is highly dependent on the anion, influenced by hydrogen bonding and π-π interactions.
  • [H2PO4]- and [MeSO3]- anions show high selectivity for basic N-compounds.
  • [Ac]- anions exhibit higher selectivity for non-basic N-compounds; polar anions reduce IL solubility in shale oil.
  • Experimental EDN achieved 100% efficiency for quinoline/pyridine and 91% for indole using specific ILs.

Conclusions:

  • Provides a theoretical framework for designing ILs with enhanced selectivity and reduced solubility for shale oil denitrification.
  • Identified specific ILs ([C4py][H2PO4]/[C4mim][H2PO4] and [C2mim][Ac]/[C2py][Ac]) as effective agents for EDN.