Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids
The reduction of atmospheric carbon dioxide (CO₂) levels is contingent upon the implementation of strategies such as the curtailment of fossil fuel usage, the adoption of renewable energy sources, and the utilization of CO₂ capture and utilization technologies. Although direct air capture (DAC) pres...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Journal of CO2 Utilization |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2212982024003512 |
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| author | Diana Murillo-Criado Fernando Aguilar-Galindo Isabel Serrano Miguel A. Gonzalez Emilia Tojo Inmaculada Suárez Baudilio Coto Maria Jose Tenorio |
| author_facet | Diana Murillo-Criado Fernando Aguilar-Galindo Isabel Serrano Miguel A. Gonzalez Emilia Tojo Inmaculada Suárez Baudilio Coto Maria Jose Tenorio |
| author_sort | Diana Murillo-Criado |
| collection | DOAJ |
| description | The reduction of atmospheric carbon dioxide (CO₂) levels is contingent upon the implementation of strategies such as the curtailment of fossil fuel usage, the adoption of renewable energy sources, and the utilization of CO₂ capture and utilization technologies. Although direct air capture (DAC) presents a significant opportunity for global mitigation, industrial efforts have primarily concentrated on pre-combustion, oxyfuel, and post-combustion capture methods to enhance environmental sustainability. Nevertheless, the economic viability of CO₂ reuse remains a significant concern, and the development of innovative solutions is imperative. In this study, the influence of the carboxylate anion on CO2 absorption process using imidazolium-derived ionic liquids (ILs) is compared. 1-Butyl-3-methylimidazolium formate ([BMIm][HCOO]), 1-butyl-3-methylimidazolium acetate ([BMIm][OAc]), and 1-butyl-3-methylimidazolium propionate ([BMIm][C3H5OO]) have been analyzed. The efficacy of the capture process was assessed by quantifying the formation of an IL-CO₂ adduct using nuclear magnetic resonance (NMR) and attenuated total reflection infrared spectroscopy (ATR-IR). Furthermore, this work studies, using Density Functional Theory (DFT) and COSMO modelling, the difference in the spontaneity of the proton transfer from the cation [BMIm]+ to the carboxylate anions of the ionic liquids used in CO2 absorption process. Based on experimental and modelling data, [BMIm][OAc] was identified as the optimal IL candidate, presents a CO2 molar fraction absorbed at 30 °C and 1 bar of 0.203, compared to 0.083 for [BMIm][HCOO] and 0.190 for [BMIm][C3H5OO]. Moreover, theoretical simulations support these results with the calculation of the acid deprotonation equilibrium constants with the highest value being obtained for [BMIm][OAc]. |
| format | Article |
| id | doaj-art-ef7ecfc1e7f04ec989fc7b84d1f72283 |
| institution | Kabale University |
| issn | 2212-9839 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of CO2 Utilization |
| spelling | doaj-art-ef7ecfc1e7f04ec989fc7b84d1f722832025-01-13T04:18:53ZengElsevierJournal of CO2 Utilization2212-98392025-01-0191103016Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquidsDiana Murillo-Criado0Fernando Aguilar-Galindo1Isabel Serrano2Miguel A. Gonzalez3Emilia Tojo4Inmaculada Suárez5Baudilio Coto6Maria Jose Tenorio7Chemical, Energy and Mechanical Technology Department, ESCET. Universidad Rey Juan Carlos, c/ Tulipán s/n, Móstoles, Madrid 28933, SpainChemistry Department, Universidad Autónoma de Madrid, Madrid 28049, Spain; Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, Madrid 28049, SpainChemical, Energy and Mechanical Technology Department, ESCET. Universidad Rey Juan Carlos, c/ Tulipán s/n, Móstoles, Madrid 28933, SpainChemical, Energy and Mechanical Technology Department, ESCET. Universidad Rey Juan Carlos, c/ Tulipán s/n, Móstoles, Madrid 28933, SpainOrganic Chemistry Department, Universidade de Vigo, Vigo 36310, SpainChemical, Energy and Mechanical Technology Department, ESCET. Universidad Rey Juan Carlos, c/ Tulipán s/n, Móstoles, Madrid 28933, SpainChemical, Energy and Mechanical Technology Department, ESCET. Universidad Rey Juan Carlos, c/ Tulipán s/n, Móstoles, Madrid 28933, SpainChemical, Energy and Mechanical Technology Department, ESCET. Universidad Rey Juan Carlos, c/ Tulipán s/n, Móstoles, Madrid 28933, Spain; Corresponding author.The reduction of atmospheric carbon dioxide (CO₂) levels is contingent upon the implementation of strategies such as the curtailment of fossil fuel usage, the adoption of renewable energy sources, and the utilization of CO₂ capture and utilization technologies. Although direct air capture (DAC) presents a significant opportunity for global mitigation, industrial efforts have primarily concentrated on pre-combustion, oxyfuel, and post-combustion capture methods to enhance environmental sustainability. Nevertheless, the economic viability of CO₂ reuse remains a significant concern, and the development of innovative solutions is imperative. In this study, the influence of the carboxylate anion on CO2 absorption process using imidazolium-derived ionic liquids (ILs) is compared. 1-Butyl-3-methylimidazolium formate ([BMIm][HCOO]), 1-butyl-3-methylimidazolium acetate ([BMIm][OAc]), and 1-butyl-3-methylimidazolium propionate ([BMIm][C3H5OO]) have been analyzed. The efficacy of the capture process was assessed by quantifying the formation of an IL-CO₂ adduct using nuclear magnetic resonance (NMR) and attenuated total reflection infrared spectroscopy (ATR-IR). Furthermore, this work studies, using Density Functional Theory (DFT) and COSMO modelling, the difference in the spontaneity of the proton transfer from the cation [BMIm]+ to the carboxylate anions of the ionic liquids used in CO2 absorption process. Based on experimental and modelling data, [BMIm][OAc] was identified as the optimal IL candidate, presents a CO2 molar fraction absorbed at 30 °C and 1 bar of 0.203, compared to 0.083 for [BMIm][HCOO] and 0.190 for [BMIm][C3H5OO]. Moreover, theoretical simulations support these results with the calculation of the acid deprotonation equilibrium constants with the highest value being obtained for [BMIm][OAc].http://www.sciencedirect.com/science/article/pii/S2212982024003512Direct air captureCO2 captureBasic ionic liquidsDensity functional theory (DFT)COSMO-RS model |
| spellingShingle | Diana Murillo-Criado Fernando Aguilar-Galindo Isabel Serrano Miguel A. Gonzalez Emilia Tojo Inmaculada Suárez Baudilio Coto Maria Jose Tenorio Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids Journal of CO2 Utilization Direct air capture CO2 capture Basic ionic liquids Density functional theory (DFT) COSMO-RS model |
| title | Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids |
| title_full | Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids |
| title_fullStr | Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids |
| title_full_unstemmed | Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids |
| title_short | Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids |
| title_sort | influence of the carboxylate anion on the co2 absorption mechanism using based imidazolium ionic liquids |
| topic | Direct air capture CO2 capture Basic ionic liquids Density functional theory (DFT) COSMO-RS model |
| url | http://www.sciencedirect.com/science/article/pii/S2212982024003512 |
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