Highly tunable sulfur hexafluoride separation by interpenetration control in metal organic frameworks

CF4 Capture and Separation of CF4–SF6 and CF4–N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal–Organic Frameworks: A Computational Study

“…These previous studies 34 , 36 had revealed that three-dimensional interconnected single-wall carbon nanotube networks and pillared graphene nanostructures, consisting of parallel graphene layers stabilized by carbon nanotubes placed vertically to the graphene planes, exhibit a significant SF 6 uptake and high adsorption selectivity for SF 6 over N 2 , in comparison with the best performing materials in the literature. Our studies 35 also revealed that the SIFSIX-2-Cu MOF exhibits high thermodynamic and kinetic adsorption selectivity for SF 6 over N 2 .…”

“… 39 The SIFSIX-2-Cu supercell was constituted by a 3 × 3 × 5 replica of its unit cell, which was geometry optimized in our previous studies at the periodic density-functional theory level. 35 As mentioned in our previous studies, the SIFSIX-2-Cu supercell was saturated by adding terminal −NH 2 groups, and the charges of the terminal atoms were adjusted in order to give a total zero charge to the supercell. 35 The supercell dimensions are 41.25 Å × 41.25 Å × 42.01 Å.…”

“… 35 As mentioned in our previous studies, the SIFSIX-2-Cu supercell was saturated by adding terminal −NH 2 groups, and the charges of the terminal atoms were adjusted in order to give a total zero charge to the supercell. 35 The supercell dimensions are 41.25 Å × 41.25 Å × 42.01 Å. Further details about the special characteristics of all the investigated nanomaterials can be found in our previous studies.…”

“…The partial charges and Lennard-Jones parameters corresponding to each type of atom in the SIFSIX-2-Cu material are also presented in our previous studies. 35 …”

Topology Meets Reticular Chemistry for Chemical Separations: MOFs as a Case Study

“…Distinctly, our group made substantial efforts to develop a wide variety of fcu-MOFs by using polyfunctional, 32 sterically hindered, 33 or shortened 34 ligands, leading to outstanding separation performances as pure separating agents [32][33][34][35] or as filler in mixed-matrix membrane (MMM) technology. 36 Correspondingly, in the past years, we also demonstrated that ultramicroporous MOFs such as ftw-MOFs 37 and pillared pcu-MOFs, 19,20,[38][39][40][41][42][43][44][45][46][47] with pore-system access via a 4MR pore aperture (window), can be highly efficient for various separations. Markedly, isoreticular chemistry permitted ultrafine pore tuning at the sub-å ngströ m range and afforded distinctive MOF structures with unique separation properties as a result of the synergy between the provoked close proximity of constituent building blocks.…”