Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 29, Pages 15525-15537Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp305684d
Keywords
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Funding
- The Scientific and Technological Research Council of Turkey (TUBITAK) National Young Researchers Career Development Programme [3501, MAG-111M314]
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Zeolite 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.
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