Assessing CH4/N2 separation potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer composites
نویسندگان
چکیده
• High-throughput computational screening of 4738 MOFs and 296 COFs was performed. IL/MOFs have higher CH 4 /N 2 selectivities than pristine MOFs. MOF/polymer COF/polymer composites doubled the N permeabilities polymers. Separating mixture is challenging, performance existing materials still open to improvement. In this study, we examined both adsorption- membrane-based separation performances 5034 different materials, including metal organic frameworks (MOFs), covalent (COFs), ionic liquid (IL)/MOF composites, by performing high-throughput molecular simulations. The top adsorbents membranes were identified computing several evaluation metrics. Investigation interactions between gas molecules, IL, MOF performed density functional theory (DFT) calculations. Results pointed out that molecules linker fragments are stronger their with IL. Thus, as IL loaded into selected MOF, they occupy adsorption sites gases, decreasing uptakes increasing selectivity. Our results revealed offer great potential for adsorption-based separation, incorporation remarkably increases selectivities. More 25% 70% COF surpassed Robeson’s upper bound because high outperformed conventional polymeric membranes. found be significantly those pure emphasize promises design development new adsorbents, membranes, ILs polymers efficient separation.
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ژورنال
عنوان ژورنال: Chemical Engineering Journal
سال: 2022
ISSN: ['1873-3212', '1385-8947']
DOI: https://doi.org/10.1016/j.cej.2021.131239