Print Email Facebook Twitter The Influence of UiO-66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers Title The Influence of UiO-66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers Author Sławek, Andrzej (AGH University of Science and Technology) Jajko, Gabriela (Jagiellonian University) Ogorzały, Karolina (Jagiellonian University) Dubbeldam, David (Universiteit van Amsterdam) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Makowski, Wacław (Jagiellonian University) Date 2022 Abstract In this work, adsorption properties of the UiO-66 metal–organic framework were investigated, with particular emphasis on the influence of structural defects. A series of UiO-66 samples were synthesized and characterized using a wide range of experimental techniques. Type I adsorption isotherms for low-temperature adsorption of N2 and Ar showed that micropore volume and specific surface area significantly increase with the number of defects. Adsorption of hexane isomers in UiO-66 was studied by means of quasi-equilibrated temperature-programmed desorption and adsorption (QE-TPDA) experimental and Monte Carlo simulation techniques. QE-TPDA profiles revealed that only defect-free UiO-66 exhibits distinct two adsorption states. This technique also yielded high-quality adsorption isobars that were successfully recreated using Grand-Canonical Monte Carlo molecular simulations, which, however, required refinement of the existing force fields. The calculations demonstrated the detailed mechanism of adsorption and separation of hexane isomers in the UiO-66 structure. The preferred tetrahedral cages provide suitable voids for bulky molecules, which is the reason for unusual “reverse” selectivity of UiO-66 towards di-branched alkanes. Interconnection of the tetrahedral cavities due to missing organic linkers greatly reduces the selectivity of the defected material. Subject adsorptionhydrocarbonslinker vacanciesmetal–organic frameworkseparation To reference this document use: http://resolver.tudelft.nl/uuid:9eb88470-6fee-4aa9-863f-dac9809df985 DOI https://doi.org/10.1002/chem.202200030 Embargo date 2023-07-01 ISSN 0947-6539 Source Chemistry: A European Journal, 28 (29) Bibliographical note Green Open Access added to TU Delft Institutional Repository ‘You share, we take care!’ – Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public. Part of collection Institutional Repository Document type journal article Rights © 2022 Andrzej Sławek, Gabriela Jajko, Karolina Ogorzały, David Dubbeldam, T.J.H. Vlugt, Wacław Makowski Files PDF Chemistry_A_European_J_20 ... rption.pdf 2.79 MB Close viewer /islandora/object/uuid:9eb88470-6fee-4aa9-863f-dac9809df985/datastream/OBJ/view