Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF₄/CH₄, CH₄/H₂, CH₄/N₂, and N₂/H₂ mixtures.

6,7 Given the large number of organic linker and metal node combinations and promising performances of MOFs, there is an increasing trend of designing and/or testing MOFs. 8–10 MOFs have been tested for a wide variety of gas separations involving carbon capture, noble gas separation, hydrocarbon separation etc. 2 Among them, CF 4 /CH 4 separation garnered less interest despite the industrial CF 4 and CH 4 emission into the atmosphere, high global warming potential of CF 4 and its long atmospheric lifetime. 11–13 For example, Senkovska et al. 12 measured CF 4 adsorption in several porous materials at ambient conditions and reported the largest CF 4 uptake as 1.88 mol kg −1 in a MOF, Zn 4 O(dmcpz) 3 .

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