A rational approach to CO2 capture by imidazolium ionic liquids

Tuning CO2 solubility by cation alkyl branching

Marta C. Corvo, João Sardinha, Teresa Casimiro, Graciane Marin, Marcus Seferin, Sandra Einloft, Sonia C. Menezes, Jairton Dupont, Eurico J. Cabrita

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

Branching at the alkyl side chain of the imidazolium cation in ionic liquids (ILs) was evaluated towards its effect on carbon dioxide (CO2) solubilization at 10 and 80 bar (1 bar=1×105 Pa). By combining high-pressure NMR spectroscopy measurements with molecular dynamics simulations, a full description of the molecular interactions that take place in the IL-CO2 mixtures can be obtained. The introduction of a methyl group has a significant effect on CO2 solubility in comparison with linear or fluorinated analogues. The differences in CO2 solubility arise from differences in liquid organization caused by structural changes in the cation. ILs with branched cations have similar short-range cation-anion orientations as those in ILs with linear side chains, but present differences in the long-range order. The introduction of CO2 does not cause perturbations in the former and benefits from the differences in the latter. Branching at the cation results in sponge-like ILs with enhanced capabilities for CO2 capture.

Original languageEnglish
Pages (from-to)1935-1946
Number of pages12
JournalChemSusChem
Volume8
Issue number11
DOIs
Publication statusPublished - 1 Jun 2015

Fingerprint

Ionic Liquids
Ionic liquids
Cations
solubility
Solubility
Tuning
cation
Positive ions
Molecular interactions
solubilization
Carbon Dioxide
sponge
structural change
Nuclear magnetic resonance spectroscopy
Anions
nuclear magnetic resonance
Molecular dynamics
anion
Carbon dioxide
Negative ions

Keywords

  • carbon dioxide fixation
  • ionic liquids
  • molecular dynamics
  • NMR spectroscopy
  • substituent effects

Cite this

Corvo, Marta C. ; Sardinha, João ; Casimiro, Teresa ; Marin, Graciane ; Seferin, Marcus ; Einloft, Sandra ; Menezes, Sonia C. ; Dupont, Jairton ; Cabrita, Eurico J. / A rational approach to CO2 capture by imidazolium ionic liquids : Tuning CO2 solubility by cation alkyl branching. In: ChemSusChem. 2015 ; Vol. 8, No. 11. pp. 1935-1946.
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A rational approach to CO2 capture by imidazolium ionic liquids : Tuning CO2 solubility by cation alkyl branching. / Corvo, Marta C.; Sardinha, João; Casimiro, Teresa; Marin, Graciane; Seferin, Marcus; Einloft, Sandra; Menezes, Sonia C.; Dupont, Jairton; Cabrita, Eurico J.

In: ChemSusChem, Vol. 8, No. 11, 01.06.2015, p. 1935-1946.

Research output: Contribution to journalArticle

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N2 - Branching at the alkyl side chain of the imidazolium cation in ionic liquids (ILs) was evaluated towards its effect on carbon dioxide (CO2) solubilization at 10 and 80 bar (1 bar=1×105 Pa). By combining high-pressure NMR spectroscopy measurements with molecular dynamics simulations, a full description of the molecular interactions that take place in the IL-CO2 mixtures can be obtained. The introduction of a methyl group has a significant effect on CO2 solubility in comparison with linear or fluorinated analogues. The differences in CO2 solubility arise from differences in liquid organization caused by structural changes in the cation. ILs with branched cations have similar short-range cation-anion orientations as those in ILs with linear side chains, but present differences in the long-range order. The introduction of CO2 does not cause perturbations in the former and benefits from the differences in the latter. Branching at the cation results in sponge-like ILs with enhanced capabilities for CO2 capture.

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