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

Luca Bellarosa, Sofía Calero, Núria López

Research output: Contribution to journalArticleAcademicpeer-review

42 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)7240-7245
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number20
DOIs
Publication statusPublished - 28 May 2012
Externally publishedYes

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