Highly efficient SO<sub>2</sub>capture through tuning the interaction between anion-functionalized ionic liquids and SO<sub>2</sub>

Wang, Congmin; Zheng, Junjie; Cui, Guokai; Luo, Xiaoyan; Guo, Yan; Li, Haoran

doi:10.1039/c2cc37092a

Cited by 119 publications

(118 citation statements)

References 37 publications

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“…This kind of thermal behavior is similar to those of imidazolium ethyl sulfate ILs reported in the literature. 40 Meanwhile, the weight loss of 10.0% at 250°C which similarly represent the complete decomposition of ethyl sulfate …”

Section: ■ Results and Discussionmentioning

confidence: 99%

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO₂ Capture

Lü

et al. 2015

J. Phys. Chem. B

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The application of ionic liquids (ILs) for acidic gas absorption has long been an interesting and challenging issue. In this work, the ethyl sulfate ([C2OSO3](-)) anion has been introduced into the structure of guanidinium-based ILs to form two novel low-cost ethyl sulfate ILs, namely 2-ethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([C2(2)(C1)2(C1)2(3)gu][C2OSO3]) and 2,2-diethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3]). The ethyl sulfate ILs, together with 2-ethyl-1,1,3,3-tetramethylguanidinium bis(trifluoromethylsulfonyl)imide ([C2(2)(C1)2(C1)2(3)gu][NTf2]) and 2,2-diethyl-1,1,3,3-tetramethylguanidinium bis(trifluoromethylsulfonyl)imide ([(C2)2(2)(C1)2(C1)2(3)gu][NTf2]), are employed to evaluate the SO2 absorption and desorption performance. The recyclable ethyl sulfate ILs demonstrate high absorption capacities of SO2. At a low pressure of 0.1 bar and at 20 °C, 0.71 and 1.08 mol SO2 per mole of IL can be captured by [C2(2)(C1)2(C1)2(3)gu][C2OSO3] and [(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3], respectively. The absorption enthalpy for SO2 absorption with [C2(2)(C1)2(C1)2(3)gu][C2OSO3] and [(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3] are -3.98 and -3.43 kcal mol(-1), respectively. While those by [C2(2)(C1)2(C1)2(3)gu][NTf2] and [(C2)2(2)(C1)2(C1)2(3)gu][NTf2] turn out to be only 0.17 and 0.24 mol SO2 per mole of IL under the same conditions. It can be concluded that the guanidinium ethyl sulfate ILs show good performance for SO2 capture. Quantum chemistry calculations reveal nonbonded weak interactions between the ILs and SO2. The anionic moieties of the ILs play an important role in SO2 capture on the basis of the consistently experimental and computational results.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO₂ Capture

Lü

et al. 2015

J. Phys. Chem. B

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“…5 These interaction energies as well as the current results (Figure 4). 8 Interaction energies between cluster model and SO 2 are listed in Table 3.…”

Section: So 2 Absorption For Monomer Modelmentioning

confidence: 99%

“…after the SO 2 absorption. It was found that the calculated absorption enthalpies of SO 2 for [SCN] and [C(CN) 3 ] based ILs are -17.4 kcal/mol and -7.7 kcal/mol 8. This longer distance in abs-com-c means a reduced interaction between ChCl and glycerol.…”

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confidence: 99%

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Theoretical evidence of charge transfer interaction between SO₂and deep eutectic solvents formed by choline chloride and glycerol

Chang

Zhu

et al. 2015

Phys. Chem. Chem. Phys.

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Interaction nature between deep eutectic solvents (DESs) formed by ChCl and glycerol and SO 2 has been systematically investigated by using the M06-2X density functional combined with cluster models. Block-Localized Wavefunction energy decomposition (BLW-ED) analysis shows that the interaction between SO 2 and DESs is dominated by charge transfer interaction. After interaction, SO 2 molecule becomes negatively charged while the ChCl-glycerol is positively charged, which is the result of Lewis acid-base interaction. The current result affords a theoretical proof that it is highly useful and efficient to manipulate the Lewis acidity of absorbents for SO 2 capture.Moreover, hydrogen bonding as well as electrostatic interactions may also contribute to the stability of the complex. Structure analysis shows that solvent molecules will adjust their geometries to interact with SO 2 . In addition, the structure of SO 2 is barely changed after interaction. The interaction energy between different cluster models and SO 2 ranges from -6.8 to -14.4 kcal/mol. It is found that the interaction energy is very sensitive to the solvent structure. The moderate interaction between ChCl-glycerol and SO 2 is consistent with the concept that highly efficient solvents for SO 2 absorption should be not only solvable but also regenerable.

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“…In recent years, more Electronic supplementary material The online version of this article (doi:10.1007/s00894-015-2747-5) contains supplementary material, which is available to authorized users. and more researchers have reported the use of ILs to reversibly capture SO 2 and CO 2 by utilizing both physical and chemical interactions [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25]. Very recently, Yang and Han et al [26] reported that two functionalized ILs, 1-(2-diethylaminoethyl)-3-methylimidazoliu bis (trifluoromethylsulfonyl)-imide ( A specific intermolecular interaction involving pnicogen, chalcogen and halogen atoms as acceptors of electron density, has been studied extensively in recent years [27][28][29][30][31].…”

Section: Introductionmentioning

confidence: 97%

π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids

Qin

et al. 2015

J Mol Model

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The mechanism of SO2 capture by 1-(2-diethylaminoethyl)-3-methylimidazolium tetrazolate ([Et2NEMim][Tetz]) was investigated using B3LYP hybrid density functional methods at 6-31 + G(d,p) level. In order to find the origin of the high capacity of the subjected ionic liquids (IL) for SO2 capture, the 1: n (n = 1-5) complexes formed between [Et2NEMim][Tetz] and 1-5 SO2 molecules were optimized. Two interaction modes (π-hole interaction and hydrogen bond) were found in each 1: n (n = 1-5) complex; the second order perturbation stabilization energies, E(2)s, confirmed that the main interaction mode was a π-hole interaction. The calculated interaction energies indicated that the first SO2 absorption should be chemical absorption. The capture of the second and third SO2 should fall between chemical and physical interaction, and the fourth and fifth SO2 are incorporated by physical absorption. Thermodynamic analyses indicated that SO2 capture favors lower temperature and higher pressure. Owing to the interactions between SO2 and the [Tetz] anion or the [Et2NEMim] cation, the SOO asymmetric stretching frequency exhibits an obviously red shift in the complex. The strong absorptions of SOO asymmetric stretching in complex (1:5) appear at 1295 cm(-1) (interaction between SO2 and the [Tetz](-) anion) and 1247 cm(-1) (interaction between SO2 and the tertiary nitrogen on the cation). Graphical Abstract Geometric structures of the most stable [ET 2 NEMim][Tetz]ionic liquid (IL; left), and most stable SO2 complex (n = 1-5; right) optimized at the B3LYP/6-31+G (d,p) level (distances in angstroms).

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Highly efficient SO₂capture through tuning the interaction between anion-functionalized ionic liquids and SO₂

Cited by 119 publications

References 37 publications

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO₂ Capture

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO₂ Capture

Theoretical evidence of charge transfer interaction between SO₂and deep eutectic solvents formed by choline chloride and glycerol

π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids

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Highly efficient SO2capture through tuning the interaction between anion-functionalized ionic liquids and SO2

Cited by 119 publications

References 37 publications

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO2 Capture

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO2 Capture

Theoretical evidence of charge transfer interaction between SO2and deep eutectic solvents formed by choline chloride and glycerol

π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids

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Highly efficient SO₂capture through tuning the interaction between anion-functionalized ionic liquids and SO₂

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO₂ Capture

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO₂ Capture

Theoretical evidence of charge transfer interaction between SO₂and deep eutectic solvents formed by choline chloride and glycerol