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

Angewandte Chemie
Seungtaik HwangJörg Kärger

Abstract

Through IR microimaging the spatially and temporally resolved development of the CO2 concentration in a ZIF-8@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 Monte Carlo simulations further demonstrate that CO2 tends to preferentially reside in these microvoids, which is expected to facilitate CO2 accumulation at the interface.

References

Apr 30, 2004·Journal of Computational Chemistry·Junmei WangDavid A Case
Apr 7, 2010·Physical Review Letters·Christian ChmelikJörg Kärger
Feb 19, 2015·Chemical Society Reviews·Beatriz SeoaneJorge Gascon
Oct 9, 2015·Angewandte Chemie·Tobias TitzeJörg Kärger
Jan 14, 2016·Chemical Society Reviews·Daniel SchneiderRustem Valiullin

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Citations

Jul 27, 2018·Advanced Materials·Youdong ChengDan Zhao
Apr 17, 2020·Chemistry of Materials : a Publication of the American Chemical Society·Aydin OzcanA Ozgur Yazaydin
May 31, 2018·Chemical Reviews·Grit KupganCoray M Colina

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