Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture
Utilization of ionic liquids (ILs) for carbon dioxide (CO<sub>2</sub>) capture is continuously growing, and further understanding of the factors that influence its solubility (notably for new ILs) is crucial. Herein, CO<sub>2</sub> absorption of two 1,2,4-triazolium-based ILs...
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MDPI AG
2023-03-01
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| Online Access: | https://www.mdpi.com/2297-8739/10/3/192 |
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| author | Sulafa Abdalmageed Saadaldeen Mohammed Wan Zaireen Nisa Yahya Mohamad Azmi Bustam Md Golam Kibria |
| author_facet | Sulafa Abdalmageed Saadaldeen Mohammed Wan Zaireen Nisa Yahya Mohamad Azmi Bustam Md Golam Kibria |
| author_sort | Sulafa Abdalmageed Saadaldeen Mohammed |
| collection | DOAJ |
| description | Utilization of ionic liquids (ILs) for carbon dioxide (CO<sub>2</sub>) capture is continuously growing, and further understanding of the factors that influence its solubility (notably for new ILs) is crucial. Herein, CO<sub>2</sub> absorption of two 1,2,4-triazolium-based ILs was compared with imidazolium-based Ils of different anions, namely bis(trifluoromethylsulfonyl)imide, tetrafluoroborate, and glycinate. The CO<sub>2</sub> absorption capacity was determined using an isochoric saturation method and compared with predicted solubility employing COnductor-like Screening Model for Real Solvents (COSMO-RS). To gain an understanding of the effects of cations and anions of the ILs on the CO<sub>2</sub> solubility, the molecular orbitals energy levels were calculated using TURBOMOLE. Triazolium-based ILs exhibit higher absorption capacity when compared to imidazolium-based ILs for the same anions. The results also showed that the anions’ energy levels are more determinant towards solubility than the cations’ energy levels, which can be explained by the higher tendency of CO<sub>2</sub> to accept electrons than to donate them. |
| first_indexed | 2024-03-11T05:55:28Z |
| format | Article |
| id | doaj.art-91abe1a0092a476bbc4fadb816ca4da1 |
| institution | Directory Open Access Journal |
| issn | 2297-8739 |
| language | English |
| last_indexed | 2024-03-11T05:55:28Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Separations |
| spelling | doaj.art-91abe1a0092a476bbc4fadb816ca4da12023-11-17T13:50:19ZengMDPI AGSeparations2297-87392023-03-0110319210.3390/separations10030192Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide CaptureSulafa Abdalmageed Saadaldeen Mohammed0Wan Zaireen Nisa Yahya1Mohamad Azmi Bustam2Md Golam Kibria3Chemical Engineering Department, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Perak, MalaysiaChemical Engineering Department, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Perak, MalaysiaChemical Engineering Department, Universiti Teknologi PETRONAS, Seri Iskandar 32610, Perak, MalaysiaChemical and Petroleum Engineering, University of Calgary, 2500 University Drive NW, Calgary, AB T2N 1N4, CanadaUtilization of ionic liquids (ILs) for carbon dioxide (CO<sub>2</sub>) capture is continuously growing, and further understanding of the factors that influence its solubility (notably for new ILs) is crucial. Herein, CO<sub>2</sub> absorption of two 1,2,4-triazolium-based ILs was compared with imidazolium-based Ils of different anions, namely bis(trifluoromethylsulfonyl)imide, tetrafluoroborate, and glycinate. The CO<sub>2</sub> absorption capacity was determined using an isochoric saturation method and compared with predicted solubility employing COnductor-like Screening Model for Real Solvents (COSMO-RS). To gain an understanding of the effects of cations and anions of the ILs on the CO<sub>2</sub> solubility, the molecular orbitals energy levels were calculated using TURBOMOLE. Triazolium-based ILs exhibit higher absorption capacity when compared to imidazolium-based ILs for the same anions. The results also showed that the anions’ energy levels are more determinant towards solubility than the cations’ energy levels, which can be explained by the higher tendency of CO<sub>2</sub> to accept electrons than to donate them.https://www.mdpi.com/2297-8739/10/3/192triazoliumCO<sub>2</sub> captureionic liquidsmolecular interactionCOSMO-RS |
| spellingShingle | Sulafa Abdalmageed Saadaldeen Mohammed Wan Zaireen Nisa Yahya Mohamad Azmi Bustam Md Golam Kibria Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture Separations triazolium CO<sub>2</sub> capture ionic liquids molecular interaction COSMO-RS |
| title | Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture |
| title_full | Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture |
| title_fullStr | Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture |
| title_full_unstemmed | Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture |
| title_short | Experimental and Computational Evaluation of 1,2,4-Triazolium-Based Ionic Liquids for Carbon Dioxide Capture |
| title_sort | experimental and computational evaluation of 1 2 4 triazolium based ionic liquids for carbon dioxide capture |
| topic | triazolium CO<sub>2</sub> capture ionic liquids molecular interaction COSMO-RS |
| url | https://www.mdpi.com/2297-8739/10/3/192 |
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