Effect of diol isomer/water mixtures on the stability of Zn-MOF-74
| Autor: | Azahara Luna-Triguero, Salvador R. G. Balestra, Sofia Calero, Rafael M. Madero-Castro, Ana Paula Zaderenko, Carmen González-Galán |
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| Přispěvatelé: | Energy Technology, Group Smeulders, Materials Simulation & Modelling, Molecular Simulation & Modelling, EIRES Systems for Sustainable Heat, EIRES Chem. for Sustainable Energy Systems |
| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Dalton Transactions, 50(5), 1808-1815. Royal Society of Chemistry |
| ISSN: | 1477-9234 1477-9226 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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