2023
DOI: 10.3390/polym15030760
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Exploring the Potential of a Highly Scalable Metal-Organic Framework CALF-20 for Selective Gas Adsorption at Low Pressure

Abstract: 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… Show more

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Cited by 11 publications
(2 citation statements)
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“…The selectivity of CO 2 over N 2 is also sometimes presented, and while these are helpful metrics, flue gas is a complex mixture that contains water vapor and contaminant species, the influence of which is not captured by these metrics. In general, the impact of coadsorbed water in these types of systems is not frequently reported. Beyond the adsorption capacity and mixed-gas selectivity, the ability to desorb CO 2 from the adsorbent material is critical, and it is helpful when the adsorbent is capable of rapid mass and heat transfer. Additionally, the materials also need to be available in a film or pellet and need to be capable of being produced at a multiton scale at a marketable cost. ,, …”
Section: Introductionmentioning
confidence: 99%
“…The selectivity of CO 2 over N 2 is also sometimes presented, and while these are helpful metrics, flue gas is a complex mixture that contains water vapor and contaminant species, the influence of which is not captured by these metrics. In general, the impact of coadsorbed water in these types of systems is not frequently reported. Beyond the adsorption capacity and mixed-gas selectivity, the ability to desorb CO 2 from the adsorbent material is critical, and it is helpful when the adsorbent is capable of rapid mass and heat transfer. Additionally, the materials also need to be available in a film or pellet and need to be capable of being produced at a multiton scale at a marketable cost. ,, …”
Section: Introductionmentioning
confidence: 99%
“…Among all the products derived from waste PET, the synthesis of MOF requires special mention. MOFs are inorganic-organic porous functional materials that have rapidly emerged as attractive materials for applications in immune therapy [13], gas separation and storage [14], water treatment [15], super capacitors [16], and barrier properties [17].…”
Section: Introductionmentioning
confidence: 99%