Revealing the Transient Concentration of CO2 in a Mixed-Matrix Membrane by IR Microimaging and Molecular Modeling

Seungtaik Hwang, Rocio Semino, Beatriz Seoane, Marufa Zahan, Christian Chmelik, Rustem Valiullin, Marko Bertmer, Jürgen Haase, Freek Kapteijn, Jorge Gascon, Guillaume Maurin, Jörg Kärger

Research output: Contribution to journalArticleScientificpeer-review

19 Citations (Scopus)


Through IR microimaging the spatially and temporally resolved development of the CO2 concentration in a ZIF-8 at 6FDA-DAM mixed matrix membrane (MMM) was visualized during transient adsorption. By recording the evolution of the CO2 concentration, it is observed that the CO2 molecules propagate from the ZIF-8 filler, which acts as a transport "highway", towards the surrounding polymer. A high-CO2-concentration layer is formed at the MOF/polymer interface, which becomes more pronounced at higher CO2 gas pressures. A microscopic explanation of the origins of this phenomenon is suggested by means of molecular modeling. By applying a computational methodology combining quantum and force-field based calculations, the formation of microvoids at the MOF/polymer interface is predicted. Grand canonical MonteCarlo simulations further demonstrate that CO2 tends to preferentially reside in these microvoids, which is expected to facilitate CO2 accumulation at the interface.

Original languageEnglish
Pages (from-to)5156-5160
Number of pages5
JournalAngewandte Chemie - International Edition
Publication statusPublished - 2018


  • Adsorption
  • Interfaces
  • IR spectroscopy
  • Mixed-matrix membranes
  • Molecular modeling

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