Stress-based model for the breathing of metal-organic frameworks

Alexander V. Neimark, François Xavier Coudert, Anne Boutin, Alain H. Fuchs

Research output: Contribution to journalArticlepeer-review

214 Scopus citations

Abstract

Gas adsorption in pores of flexible metal-organic frameworks (MOF) induces elastic deformation and structural transitions associated with stepwise expansion and contraction of the material, known as breathing transitions between large pore (lp) and narrow pore (np) phases. We present here a simple yet instructive model for the physical mechanism of this enigmatic phenomenon considering the adsorption-induced stress exerted on the material as a stimulus that triggers breathing transitions. The proposed model implies that the structural transitions in MOFs occur when the stress reaches a certain critical threshold. We showcase this model by drawing on the example of Xe adsorption in MIL-53 (Al) at 220 K, which exhibits two consecutive hysteretic breathing transitions between lp and np phases. We also propose an explanation for the experimentally observed coexistence of np and lp phases in MIL-53 materials.

Original languageEnglish (US)
Pages (from-to)445-449
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume1
Issue number1
DOIs
StatePublished - Jan 2010

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry

Keywords

  • Medium effects
  • Statistical mechanics
  • Thermodynamics

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