Samenvatting
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-2 | Engels |
|---|---|
| Pagina's (van-tot) | 1808-1815 |
| Aantal pagina's | 8 |
| Tijdschrift | Dalton Transactions |
| Volume | 50 |
| Nummer van het tijdschrift | 5 |
| DOI's | |
| Status | Gepubliceerd - 7 feb. 2021 |
Financiering
This work was supported by the Spanish Ministerio de Educación, Cultura y Deporte (MEFP) with a predoctoral fellowship (FPU16/04322) and Ministerio de Ciencia e Innovación (MICINN) under the PID2019-111189GB-I00 and CTQ2016-80206-P projects. SRGB also acknowledges support from MICINN for the Juan de la Cierva Formación fellowship under de FJC2018-035697-I project. We thank C3UPO for the HPC support. This work was supported by the Spanish Ministerio de Educaci?n, Cultura y Deporte (MEFP) with a predoctoral fellowship (FPU16/04322) and Ministerio de Ciencia e Innovaci?n (MICINN) under the PID2019-111189GB-I00 and CTQ2016-80206-P projects. SRGB also acknowledges support from MICINN for the Juan de la Cierva Formaci?n fellowship under de FJC2018-035697-I project. We thank C3UPO for the HPC support.