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Issue 43, 2013
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Investigation of structure and dynamics of the hydrated metal–organic framework MIL-53(Cr) using first-principles molecular dynamics

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Abstract

The hydration behavior of metal–organic frameworks (MOFs) is of interest both from a practical and from a fundamental point of view: it is linked, on the one hand, to the hydrothermal stability (or instability) of the nanoporous material, which might limit its use in technological applications. On the other hand, it sheds light on the behavior of water in a strongly confined environment. Here, we use first-principles molecular dynamics (MD) to investigate two hydrated phases of the flexible MOF MIL-53(Cr), which adopts a narrow- or a large-pore form, depending on the water loading. Structure and dynamics of the two phases are thoroughly analyzed and compared, with a focus on the hydroxyl group of MIL-53(Cr) and the water molecules in the nanopores. Furthermore, the behavior of the confined water is compared to that of bulk water. Whereas in the narrow-pore form, water is adsorbed at specific crystalline sites, it shows a more disordered, bulk-like structure in the large-pore form. However, reorientation dynamics of water molecules in the latter is considerably slowed down with respect to bulk water, which highlights the confinement effect of the nanoporous framework.

Graphical abstract: Investigation of structure and dynamics of the hydrated metal–organic framework MIL-53(Cr) using first-principles molecular dynamics

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Publication details

The article was received on 24 Jul 2013, accepted on 11 Sep 2013 and first published on 20 Sep 2013


Article type: Paper
DOI: 10.1039/C3CP53126K
Citation: Phys. Chem. Chem. Phys., 2013,15, 19049-19056
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    Investigation of structure and dynamics of the hydrated metal–organic framework MIL-53(Cr) using first-principles molecular dynamics

    V. Haigis, F. Coudert, R. Vuilleumier and A. Boutin, Phys. Chem. Chem. Phys., 2013, 15, 19049
    DOI: 10.1039/C3CP53126K

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