Water adsorption in ideal and defective UiO-66 structures
We combine experiments and simulations to study the adsorption of water in several UiO-66 frameworks (ideal and defect-containing structures). We propose a new set of charges for the frameworks that accurately provides the water-structure interaction at the molecular level. The new set is suitable f...
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Veröffentlicht in: | Microporous and mesoporous materials 2022-01, Vol.330, p.111555, Article 111555 |
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Hauptverfasser: | , , , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | We combine experiments and simulations to study the adsorption of water in several UiO-66 frameworks (ideal and defect-containing structures). We propose a new set of charges for the frameworks that accurately provides the water-structure interaction at the molecular level. The new set is suitable for predicting water adsorption in the ideal UiO-66 structure, providing for the first time, good agreement between experimental and calculated isotherms. The proposed procedure for tuning the point charges of the framework to achieve agreement with experiments is universal and can easily be extended to other MOFs. We explore the structural characteristics in terms of adsorption of water and the potential application of these materials to water harvesting from air. Our results show that the number of introduced defects significantly affect water sorption properties, which results in shifting steep water uptake and increasing saturation loading. Additional performed experiments, such as Ar sorption and the use of the QE-TPDA method allow for a broad characterization of structure-containing defects and the impact that these defects exert on the properties of the materials.
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•Integrated experimental and computational study.•Development of a transferable set of charges for the UiO-66 MOF.•Prediction of the adsorption mechanisms of water in UiO-66 with and without defects.•Water adsorption capacity dependency of UiO-66 with defects.•High performance for water harvesting. |
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ISSN: | 1387-1811 1873-3093 |
DOI: | 10.1016/j.micromeso.2021.111555 |