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)

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)1808-1815
Number of pages8
JournalDalton Transactions
Volume50
Issue number5
DOIs
Publication statusPublished - 7 Feb 2021

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