Effect of diol isomer/water mixtures on the stability of Zn-MOF-74

Carmen González-Galán, Salvador R.G. Balestra (Corresponding author), Azahara Luna-Triguero, Rafael Maria Madero-Castro, Ana Paula Zaderenko, Sofia Calero (Corresponding author)

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review


The stability of metal-organic frameworks is a key factor in many applications in some fields that require working under harsh conditions. It is known that a large number of MOFs are vulnerable to humid air. It means that when they are exposed to water, a structural collapse of the crystal happens. In this work, Molecular Dynamics simulations using a reactive force field have been performed to study the stability of MOF-74 against the adsorption of catechol, resorcinol and hydroquinone in the presence of water. We reproduced the water instability of Zn-MOF-74 and we studied the resistance of the structure. Our simulations showed that the three isomers generate a volume change in the framework but the structural collapse does not happen. In contrast, for water-isomer mixtures, there is structural collapse. Not only do catechol, resorcinol and hydroquinone not behave as stabilizing agents but they do enhance the hydration effect on the structure.

Originele taal-2Engels
Pagina's (van-tot)1808-1815
Aantal pagina's8
TijdschriftDalton Transactions
Nummer van het tijdschrift5
StatusGepubliceerd - 7 feb 2021

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