A Rational Approach to CO2 Capture by Imidazolium Ionic Liquids: Tuning CO2 Solubility by Cation Alkyl Branching

被引：80

作者：

Corvo, Marta C. ^{[1
]}

Sardinha, Joao ^{[1
]}

Casimiro, Teresa ^{[1
]}

Marin, Graciane ^{[2
]}

Seferin, Marcus ^{[3
]}

Einloft, Sandra ^{[3
]}

Menezes, Sonia C. ^{[4
]}

Dupont, Jairton ^{[2
,5
]}

Cabrita, Eurico J. ^{[1
]}

机构：

[1] UNL, REQUIMTE, UCIBIO, LAQV,Dept Quim,Fac Ciencias & Tecnol, P-2829516 Caparica, Portugal

[2] Univ Fed Rio Grande do Sul, Inst Chem, BR-91501970 Porto Alegre, RS, Brazil

[3] Pontificia Univ Catolica Rio Grande do Sul, Fac Quim, BR-90619900 Porto Alegre, RS, Brazil

[4] PETROBRAS CENPES, BR-21941915 Rio De Janeiro, RJ, Brazil

[5] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

CHEMSUSCHEM | 2015年 / 8卷 / 11期

关键词：

carbon dioxide fixation; ionic liquids; molecular dynamics; NMR spectroscopy; substituent effects; HIGH-PRESSURE NMR; CARBON-DIOXIDE; MOLECULAR-DYNAMICS; PHASE-BEHAVIOR; 1-BUTYL-3-METHYLIMIDAZOLIUM ACETATE; GAS SOLUBILITY; TEMPERATURE; SIMULATION; CHAIN; WATER;

D O I：

10.1002/cssc.201500104

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 80bar (1bar=1x10(5)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.

引用

页码：1935 / 1946

页数：12

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