Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study
This paper reports on the comparison of three zirconium-based metal organic frameworks (MOFs) for the capture of carbon dioxide and ethanol vapour at ambient conditions. In terms of efficiency, two parameters were evaluated by experimental and modeling means, namely the nature of the ligands and the...
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MDPI AG
2021-12-01
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| Online Access: | https://www.mdpi.com/1420-3049/26/24/7620 |
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| author | Meryem Saidi Phuoc Hoang Ho Pankaj Yadav Fabrice Salles Clarence Charnay Luc Girard Leila Boukli-Hacene Philippe Trens |
| author_facet | Meryem Saidi Phuoc Hoang Ho Pankaj Yadav Fabrice Salles Clarence Charnay Luc Girard Leila Boukli-Hacene Philippe Trens |
| author_sort | Meryem Saidi |
| collection | DOAJ |
| description | This paper reports on the comparison of three zirconium-based metal organic frameworks (MOFs) for the capture of carbon dioxide and ethanol vapour at ambient conditions. In terms of efficiency, two parameters were evaluated by experimental and modeling means, namely the nature of the ligands and the size of the cavities. We demonstrated that amongst three Zr-based MOFs, MIP-202 has the highest affinity for CO<sub>2</sub> (−50 kJ·mol<sup>−1</sup> at low coverage against around −20 kJ·mol<sup>−1</sup> for MOF-801 and Muc Zr MOF), which could be related to the presence of amino functions borne by its aspartic acid ligands as well as the presence of extra-framework anions. On the other side, regardless of the ligand size, these three materials were able to adsorb similar amounts of carbon dioxide at 1 atm (between 2 and 2.5 µmol·m<sup>−2</sup> at 298 K). These experimental findings were consistent with modeling studies, despite chemisorption effects, which could not be taken into consideration by classical Monte Carlo simulations. Ethanol adsorption confirmed these results, higher enthalpies being found at low coverage for the three materials because of stronger van der Waals interactions. Two distinct sorption processes were proposed in the case of MIP-202 to explain the shape of the enthalpic profiles. |
| first_indexed | 2024-03-10T03:28:33Z |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T03:28:33Z |
| publishDate | 2021-12-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-b2849dde84c7439e88f661d4aa719c562023-11-23T09:46:47ZengMDPI AGMolecules1420-30492021-12-012624762010.3390/molecules26247620Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative StudyMeryem Saidi0Phuoc Hoang Ho1Pankaj Yadav2Fabrice Salles3Clarence Charnay4Luc Girard5Leila Boukli-Hacene6Philippe Trens7Institut Charles Gerhardt des Matériaux (ICGM), Univ. Montpellier, CNRS, ENSCM, 34090 Montpellier, FranceInstitut Charles Gerhardt des Matériaux (ICGM), Univ. Montpellier, CNRS, ENSCM, 34090 Montpellier, FranceInstitut Charles Gerhardt des Matériaux (ICGM), Univ. Montpellier, CNRS, ENSCM, 34090 Montpellier, FranceInstitut Charles Gerhardt des Matériaux (ICGM), Univ. Montpellier, CNRS, ENSCM, 34090 Montpellier, FranceInstitut Charles Gerhardt des Matériaux (ICGM), Univ. Montpellier, CNRS, ENSCM, 34090 Montpellier, FranceInstitut de Chimie Séparative de Marcoule (ICSM), Univ. Montpellier, CNRS, ENSCM, CEA, 30207 Bagnols sur Cèze, FranceDepartment of Chemistry, Tlemcen University, Tlemcen BP 119, AlgeriaInstitut Charles Gerhardt des Matériaux (ICGM), Univ. Montpellier, CNRS, ENSCM, 34090 Montpellier, FranceThis paper reports on the comparison of three zirconium-based metal organic frameworks (MOFs) for the capture of carbon dioxide and ethanol vapour at ambient conditions. In terms of efficiency, two parameters were evaluated by experimental and modeling means, namely the nature of the ligands and the size of the cavities. We demonstrated that amongst three Zr-based MOFs, MIP-202 has the highest affinity for CO<sub>2</sub> (−50 kJ·mol<sup>−1</sup> at low coverage against around −20 kJ·mol<sup>−1</sup> for MOF-801 and Muc Zr MOF), which could be related to the presence of amino functions borne by its aspartic acid ligands as well as the presence of extra-framework anions. On the other side, regardless of the ligand size, these three materials were able to adsorb similar amounts of carbon dioxide at 1 atm (between 2 and 2.5 µmol·m<sup>−2</sup> at 298 K). These experimental findings were consistent with modeling studies, despite chemisorption effects, which could not be taken into consideration by classical Monte Carlo simulations. Ethanol adsorption confirmed these results, higher enthalpies being found at low coverage for the three materials because of stronger van der Waals interactions. Two distinct sorption processes were proposed in the case of MIP-202 to explain the shape of the enthalpic profiles.https://www.mdpi.com/1420-3049/26/24/7620adsorptionmetal organic frameworkcarbon dioxideethanol |
| spellingShingle | Meryem Saidi Phuoc Hoang Ho Pankaj Yadav Fabrice Salles Clarence Charnay Luc Girard Leila Boukli-Hacene Philippe Trens Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study Molecules adsorption metal organic framework carbon dioxide ethanol |
| title | Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study |
| title_full | Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study |
| title_fullStr | Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study |
| title_full_unstemmed | Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study |
| title_short | Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study |
| title_sort | zirconium based metal organic frameworks for the capture of carbon dioxide and ethanol vapour a comparative study |
| topic | adsorption metal organic framework carbon dioxide ethanol |
| url | https://www.mdpi.com/1420-3049/26/24/7620 |
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