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similar simulation box with dimensions ~30Å (size pores of the materials can be seen in Figure S1 of the Supplementary Material). In the CuBTC framework, two octahedrally coordinated Cu atoms are connected to eight oxygen atoms of tetra-carboxylate units. Each benzene-1,3,5-tricarboxylate (BTC) ligand holds three Cu-paddle wheels forming two different microporous sites within the framework: a system of tetrahedral-shaped cages accessible through small windows (~3.5Å in diameter) and large cavities connected through square shaped windows with a diameter of ~9Å.50 The partial positive charges on the metal sites in CuBTC are responsible for enhancing adsorption properties, as previously discussed in literature.51,52 Mg-MOF-74 (also known as CPO-27-Mg or Mg2(DOBDC)), contains 2,5-dioxido- 1,4-benzenedicarboxylate (DOBDC)53 ligands and forms honeycomb-like structures with large one-dimensional pores of approximately 12Å diameter. Further, this MOF is based upon helical chains of an octahedral (consisting of Mg2+−O coordination) that are located at the intersections of the honeycomb. Each Mg2+ ion in the structure bears an open-metal site, which is a highly favorable sorption site for various guest molecules. 8PDF Image | swing adsorption processes for CO2 capture in selected MOFs and zeolites
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