Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

Gabriela Jajko; Sofia Calero; Paweł Kozyra; Wacław Makowski; Andrzej Sławek; Barbara Gil; Juan José Gutiérrez-Sevillano

doi:10.1038/s42004-022-00742-z

Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

Gabriela Jajko, Sofia Calero (Corresponding author), Paweł Kozyra (Corresponding author), Wacław Makowski, Andrzej Sławek, Barbara Gil, Juan José Gutiérrez-Sevillano (Corresponding author)

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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Samenvatting

Structural defects in metal–organic frameworks can be exploited to tune material properties. In the case of UiO-66 material, they may change its nature from hydrophobic to hydrophilic and therefore affect the mechanism of adsorption of polar and non-polar molecules. In this work, we focused on understanding this mechanism during adsorption of molecules with different dipole moments, using the standard volumetric adsorption measurements, IR spectroscopy, DFT + D calculations, and Monte Carlo calculations. Average occupation profiles showed that polar and nonpolar molecules change their preferences for adsorption sites. Hence, defects in the structure can be used to tune the adsorption properties of the MOF as well as to control the position of the adsorbates within the micropores of UiO-66.

Originele taal-2	Engels
Artikelnummer	120
Aantal pagina's	9
Tijdschrift	Communications Chemistry
Volume	5
Nummer van het tijdschrift	1
DOI's	https://doi.org/10.1038/s42004-022-00742-z
Status	Gepubliceerd - 7 okt. 2022

Bibliografische nota

Publisher Copyright:
© 2022, The Author(s).

Financiering

This study was funded by the National Science Centre Poland (grant 2018/29/B/ST4/00328) and by the Spanish Ministerio de Ciencia e Innovacion (IJC2018-038162-I). We thank C3UPO for the HPC support. A.S. was partly supported by program “Excellence initiative – research university” for the AGH University of Science and Technology. The calculations were partially performed at the Academic Computer Center Cyfronet AGH. M. Szufla and Prof. D. Matoga are acknowledged for the synthesis of UiO-66 samples. This study was funded by the National Science Centre Poland (grant 2018/29/B/ST4/00328) and by the Spanish Ministerio de Ciencia e Innovacion (IJC2018-038162-I). We thank C3UPO for the HPC support. A.S. was partly supported by program “Excellence initiative – research university” for the AGH University of Science and Technology. The calculations were partially performed at the Academic Computer Center Cyfronet AGH. M. Szufla and Prof. D. Matoga are acknowledged for the synthesis of UiO-66 samples.

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CCDC 2209071: Experimental Crystal Structure Determination
Jajko, G. (Bijdrager), Calero, S. (Bijdrager), Kozyra, P. (Bijdrager), Makowski, W. (Bijdrager), Sławek, A. (Bijdrager), Gil, B. (Bijdrager) & Gutiérrez-Sevillano, J. J. (Bijdrager), Cambridge Crystallographic Data Centre, 23 sep. 2022
DOI: 10.5517/ccdc.csd.cc2d4qcn
Dataset

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abstract = "Structural defects in metal–organic frameworks can be exploited to tune material properties. In the case of UiO-66 material, they may change its nature from hydrophobic to hydrophilic and therefore affect the mechanism of adsorption of polar and non-polar molecules. In this work, we focused on understanding this mechanism during adsorption of molecules with different dipole moments, using the standard volumetric adsorption measurements, IR spectroscopy, DFT + D calculations, and Monte Carlo calculations. Average occupation profiles showed that polar and nonpolar molecules change their preferences for adsorption sites. Hence, defects in the structure can be used to tune the adsorption properties of the MOF as well as to control the position of the adsorbates within the micropores of UiO-66.",

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AU - Gutiérrez-Sevillano, Juan José

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AB - Structural defects in metal–organic frameworks can be exploited to tune material properties. In the case of UiO-66 material, they may change its nature from hydrophobic to hydrophilic and therefore affect the mechanism of adsorption of polar and non-polar molecules. In this work, we focused on understanding this mechanism during adsorption of molecules with different dipole moments, using the standard volumetric adsorption measurements, IR spectroscopy, DFT + D calculations, and Monte Carlo calculations. Average occupation profiles showed that polar and nonpolar molecules change their preferences for adsorption sites. Hence, defects in the structure can be used to tune the adsorption properties of the MOF as well as to control the position of the adsorbates within the micropores of UiO-66.

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Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

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Datasets

CCDC 2209071: Experimental Crystal Structure Determination

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