2024-11-0920121932-744710.1021/jp305684d2-s2.0-84864247741http://dx.doi.org/10.1021/jp305684dhttps://hdl.handle.net/20.500.14288/15152Zeolite imidazolate frameworks (ZIFs) offer considerable potential for gas separation applications due to their tunable pore sizes, large surface areas, high pore volumes, and good thermal and mechanical stabilities. although a significant number of ZIFs has been synthesized in the powder form to date, very little is currently known about the potential performance of ZIFs for membrane-based gas separation applications. in this work, we used atomically detailed calculations to predict the performance of 15 different ZIP materials both in adsorption-based and membrane-based separations of CH4/H-2, CO2/CH4, and CO2/H-2 mixtures. We predicted adsorption-based selectivity, working capacity, membrane-based selectivity, and gas permeability of ZIFs. Our results identified several ZIFs that can outperform traditional zeolite membranes and widely studied metal organic framework membranes in CH4/H-2, CO2/CH4, and CO2/H-2 separation processes. Finally, the accuracy of the mixing theories estimating mixture adsorption and diffusion based on single component data was tested.ChemistryPhysicalNanoscienceNanotechnologyMaterials scienceJournal Article1932-7455306725200042Q2501