Computational screening of ZIFs for CO2 separations

Gamze Yilmaz, Aydin Ozcan, Seda Keskin

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12 Citations (Scopus)


Using molecular simulations, we studied a diverse collection of zeolite-imidazolate frameworks (ZIFs) to evaluate their performances in adsorption-and membrane-based gas separations. Molecular simulations were performed for both single-component gases (CH4, CO2, H2 and N2) and binary gas mixtures (CO2CH4, CO2N2, CO2H2 and CH4/H2) to predict the intrinsic and mixture selectivities of ZIFs. These two selectivities were compared to discuss the importance of multi-component mixture effects on making predictions about the separation performance of a material. Gas separation performances of ZIFs were compared with other nanoporous materials and our results showed that several ZIFs can outperform well-known zeolites and metal-organic frameworks in CO2 separations. Several other properties of ZIFs such as gas permeability, working capacity and sorbent selection parameter were computed to identify the most promising materials in adsorption-and membrane-based separation of CO2CH4, CO2N2, CO2H2 and CH4/H2.

Original languageEnglish
Pages (from-to)713-726
Number of pages14
JournalMolecular Simulation
Issue number9
Publication statusPublished - 13 Jun 2015
Externally publishedYes


  • adsorption
  • diffusion
  • membrane
  • metal-organic framework
  • zeolite

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