Isotope-selective pore opening in a flexible metal-organic framework

Linda Bondorf, Jhonatan Luiz Fiorio, Volodymyr Bon, Linda Zhang, Mariia Maliuta, Sebastian Ehrling, Irena Senkovska, Jack D. Evans, Jan Ole Joswig, Stefan Kaskel, Thomas Heine, Michael Hirscher

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24 Citations (Scopus)


Flexible metal-organic frameworks that show reversible guest-induced phase transitions between closed and open pore phases have enormous potential for highly selective, energy-efficient gas separations. Here, we present the gate-opening process of DUT-8(Ni) that selectively responds to D2, whereas no response is observed for H2 and HD. In situ neutron diffraction directly reveals this pressure-dependent phase transition. Low-temperature thermal desorption spectroscopy measurements indicate an outstanding D2-over-H2 selectivity of 11.6 at 23.3 K, with high D2 uptake. First-principles calculations coupled with statistical thermodynamics predict the isotope-selective gate opening, rationalized by pronounced nuclear quantum effects. Simulations suggest DUT-8(Ni) to remain closed in the presence of HT, while it also opens for DT and T2, demonstrating gate opening as a highly effective approach for isotopolog separation.

Original languageEnglish
Article numbereabn7035
JournalScience Advances
Issue number15
Publication statusPublished - 2022 Apr

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