Adsorption induced transitions in soft porous crystals: An osmotic potential approach to multistability and intermediate structures

David Bousquet, François Xavier Coudert, Alexandre G.J. Fossati, Alexander V. Neimark, Alain H. Fuchs, Anne Boutin

Research output: Contribution to journalArticlepeer-review

66 Scopus citations

Abstract

Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli (temperature, pressure, and gas adsorption) by large changes in their structure and unit cell volume. We propose here a thermodynamic treatment, based on the osmotic ensemble, of the interplay between guest adsorption and host deformation, where the bare host material can undergo elastic deformation, as well as structural transitions between metastable phases in the case of a multistable material. We show that in addition to structural transitions between metastable phases of bistable or multistable host frameworks, a new guest-stabilized host phase can be created when the size of the adsorbate is larger than the empty materials pore size. We then confront the findings of our approach with experimental data for systems exhibiting phenomena such as gate opening and breathing.

Original languageEnglish (US)
Article number174706
JournalJournal of Chemical Physics
Volume138
Issue number17
DOIs
StatePublished - May 7 2013

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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