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

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.