Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
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Type :
Article
Publication Status :
Published
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Attribution-NonCommercial-NoDerivatives 4.0 International
openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
Abstract
Air separation is one of the most challenging separations because of the very similar molecular dimensions of gas molecules. We used a high-throughput computational screening approach to identify the upper performance limits of metal organic framework (MOF) membranes and MOF/polymer mixed matrix membranes (MMMs) for O2/N2 separation. Gas permeabilities and selectivities were calculated for 5629 MOF membranes and 78,806 different types of MOF/polymer MMMs, which represent the largest number of MOF-based membranes studied to date for air separation. Our results showed that many MOF membranes exceed the upper bound established for polymer membranes due to their high permeabilities and/or selectivities. The maximum achievable O2 permeability and O2/N2 selectivity of MOF/polymer MMMs were computed as 2710.8 Barrer and 19.8, respectively. Results revealed that MOF/polymer MMMs can outperform MMMs composed of traditional fillers, such as zeolites, in terms of O2 permeability and O2/N2 selectivity. The impacts of purity of air mixture and the structural flexibility of MOFs on the gas separation performances of MMMs were also discussed. These results provide molecular-level insights into adsorption and diffusion behaviors of O2 and N2 in MOF membranes in addition to presenting structure-performance relations of MOFs that can lead to high-performance membranes and fillers for MMMs.
Source :
Journal of Membrane Science
Date :
2021-01-15
Volume :
618
Publisher :
Elsevier
URI
http://hdl.handle.net/10679/7935https://www.sciencedirect.com/science/article/pii/S0376738820311327
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