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Issue 20, 2012
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Early stages in the degradation of metal–organic frameworks in liquid water from first-principles molecular dynamics

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Abstract

IRMOF-1 structures are known to suffer lattice break-up when exposed to water-rich environments, a limiting factor in their everyday use. To shed light on the underlying mechanism of disruption, the role of the metal in the secondary building unit (SBU) has been systematically investigated, and the global behaviour of IRMOF-1-type structures with the three metals Zn, Mg, and Be studied by Born–Oppenheimer Molecular Dynamics in liquid water. Results show that fully hydrated Be based compounds are stable up to 500 K while the equivalent structures with Mg or Zn break down already at 300 K. The reasons behind this instability are in the tendency of the metal atom to form penta- and hexa-coordination spheres and in the strength of the M–O bond. These are the key factors that generate unique breaking patterns for Mg and Zn IRMOF-1 analogues, as well as the reason for the high hydrothermal stability of the Be-IRMOF-1.

Graphical abstract: Early stages in the degradation of metal–organic frameworks in liquid water from first-principles molecular dynamics

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Publication details

The article was received on 03 Feb 2012, accepted on 22 Mar 2012 and first published on 23 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP40339K
Citation: Phys. Chem. Chem. Phys., 2012,14, 7240-7245
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    Early stages in the degradation of metal–organic frameworks in liquid water from first-principles molecular dynamics

    L. Bellarosa, S. Calero and N. López, Phys. Chem. Chem. Phys., 2012, 14, 7240
    DOI: 10.1039/C2CP40339K

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