A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
Author | Deniz, Erhan |
Author | Karadas, Ferdi |
Author | Patel, Hasmukh A. |
Author | Aparicio, Santiago |
Author | Yavuz, Cafer T. |
Author | Atilhan, Mert |
Available date | 2023-02-22T10:05:14Z |
Publication Date | 2013 |
Publication Name | Microporous and Mesoporous Materials |
Resource | Scopus |
Abstract | Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure FTIR and Monte Carlo simulations. We found that Basolite® C300 show an unprecedented rise in capture capacity above 25 bars, as predicted by the DFT calculations. Adsorption isotherms were measured up to 200 bar using a state-of-the-art magnetic suspension balance, and in-situ FTIR studies as a function of pressure allowed characterizing the preferential adsorption sites, and their occupancy with increasing pressure. Monte Carlo molecular simulations were used to infer nanoscopic information of the adsorption mechanism, showing the sorbent–CO2 interactions from structural and energetic viewpoints. |
Sponsor | This paper was made possible by the support of an NPRP grant (No.: 08-670-1-124 ) from the Qatar National Research Fund. The statements made herein are solely the responsibility of the authors. |
Language | en |
Publisher | Elsevier Inc. |
Subject | Basolite CO2 Adsorption DFT High-pressure FTIR MOF |
Type | Article |
Pagination | 34-42 |
Volume Number | 175 |
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Chemical Engineering [1141 items ]