Mechanism of breathing transitions in metal-organic frameworks

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

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

We present a multiscale physical mechanism and a stochastic model of breathing transitions, which represent adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We show that due to interplay between host framework elasticity and guest molecule adsorption, these transformations on the level of the crystal occur via layer-by-layer shear. We construct a simple Hamiltonian that describes the physics of host-host and host-guest interactions and show that a respective Monte Carlo simulation model qualitatively reproduces the experimentally observed features of breathing transitions.

Original languageEnglish (US)
Pages (from-to)2033-2037
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume2
Issue number16
DOIs
StatePublished - Aug 18 2011

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Keywords

  • Medium Effects
  • Statistical Mechanics
  • Thermodynamics

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