Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure
In this study, the ability of the highly scalable metal-organic framework (MOF) CALF-20 to adsorb polar and non-polar gases at low pressure was investigated using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The results from the simulated adsorption isotherms revealed...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI
2023
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| Online Access: | http://psasir.upm.edu.my/id/eprint/107898/1/107898.pdf |
| _version_ | 1825939540833992704 |
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| author | Borzehandani, Mostafa Yousefzadeh Jorabchi, Majid Namayandeh Abdulmalek, Emilia Abdul Rahman, Mohd Basyaruddin Mohammad Latif, Muhammad Alif |
| author_facet | Borzehandani, Mostafa Yousefzadeh Jorabchi, Majid Namayandeh Abdulmalek, Emilia Abdul Rahman, Mohd Basyaruddin Mohammad Latif, Muhammad Alif |
| author_sort | Borzehandani, Mostafa Yousefzadeh |
| collection | UPM |
| description | In this study, the ability of the highly scalable metal-organic framework (MOF) CALF-20 to adsorb polar and non-polar gases at low pressure was investigated using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The results from the simulated adsorption isotherms revealed that the highest loading was achieved for SO2 and Cl2, while the lowest loading was found for F2 molecules. The analysis of interaction energies indicated that SO2 molecules were able to form the strongest adsorbent-adsorbate interactions and had a tight molecular packing due to their polarity and angular structure. Additionally, Cl2 gas was found to be highly adsorbed due to its large van der Waals surface and strong chemical affinity in CALF-20 pores. MD simulations showed that SO2 and Cl2 had the lowest mobility inside CALF-20 pores. The values of the Henry coefficient and isosteric heat of adsorption confirmed that CALF-20 could selectively adsorb SO2 and Cl2. Based on the results, it was concluded that CALF-20 is a suitable adsorbent for SO2 and Cl2 but not for F2. This research emphasizes the importance of molecular size, geometry, and polarity in determining the suitability of a porous material as an adsorbent for specific adsorbates. |
| first_indexed | 2025-03-07T12:47:23Z |
| format | Article |
| id | upm.eprints-107898 |
| institution | Universiti Putra Malaysia |
| language | English |
| last_indexed | 2025-03-07T12:47:23Z |
| publishDate | 2023 |
| publisher | MDPI |
| record_format | dspace |
| spelling | upm.eprints-1078982025-03-04T23:54:40Z http://psasir.upm.edu.my/id/eprint/107898/ Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure Borzehandani, Mostafa Yousefzadeh Jorabchi, Majid Namayandeh Abdulmalek, Emilia Abdul Rahman, Mohd Basyaruddin Mohammad Latif, Muhammad Alif In this study, the ability of the highly scalable metal-organic framework (MOF) CALF-20 to adsorb polar and non-polar gases at low pressure was investigated using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. The results from the simulated adsorption isotherms revealed that the highest loading was achieved for SO2 and Cl2, while the lowest loading was found for F2 molecules. The analysis of interaction energies indicated that SO2 molecules were able to form the strongest adsorbent-adsorbate interactions and had a tight molecular packing due to their polarity and angular structure. Additionally, Cl2 gas was found to be highly adsorbed due to its large van der Waals surface and strong chemical affinity in CALF-20 pores. MD simulations showed that SO2 and Cl2 had the lowest mobility inside CALF-20 pores. The values of the Henry coefficient and isosteric heat of adsorption confirmed that CALF-20 could selectively adsorb SO2 and Cl2. Based on the results, it was concluded that CALF-20 is a suitable adsorbent for SO2 and Cl2 but not for F2. This research emphasizes the importance of molecular size, geometry, and polarity in determining the suitability of a porous material as an adsorbent for specific adsorbates. MDPI 2023 Article PeerReviewed text en cc_by_4 http://psasir.upm.edu.my/id/eprint/107898/1/107898.pdf Borzehandani, Mostafa Yousefzadeh and Jorabchi, Majid Namayandeh and Abdulmalek, Emilia and Abdul Rahman, Mohd Basyaruddin and Mohammad Latif, Muhammad Alif (2023) Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure. Polymers, 15 (3). art. no. 760. ISSN 2073-4360; eISSN: 2073-4360 https://www.mdpi.com/2073-4360/15/3/760 10.3390/polym15030760 |
| spellingShingle | Borzehandani, Mostafa Yousefzadeh Jorabchi, Majid Namayandeh Abdulmalek, Emilia Abdul Rahman, Mohd Basyaruddin Mohammad Latif, Muhammad Alif Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure |
| title | Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure |
| title_full | Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure |
| title_fullStr | Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure |
| title_full_unstemmed | Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure |
| title_short | Exploring the potential of a highly scalable metal-organic framework CALF-20 for selective gas adsorption at low pressure |
| title_sort | exploring the potential of a highly scalable metal organic framework calf 20 for selective gas adsorption at low pressure |
| url | http://psasir.upm.edu.my/id/eprint/107898/1/107898.pdf |
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