A thermodynamic description of the adsorption-induced structural transitions in flexible MIL-53 metal-organic framework

Abstract

We briefly review the concept of temperature-loading phase diagram that we derived from an osmotic statistical ensemble analysis of the adsorption-induced structural transitions observed in the MIL-53 family of metal-organic framework nanoporous materials. We highlight the generic nature of this diagram and comment on the occurrence of breathing transitions depending on the guest fluid, the framework functionalisation and the nature of the metal centre.

Keywords:

• adsorption
• statistical thermodynamics
• structural transitions
• nanoporous materials

Acknowledgements

This short review paper is dedicated to Professor Pierre Turq on the occasion of his 70th birthday. Pierre was a pioneer in introducing statistical mechanics and molecular simulations at all scales in France, in the field of chemistry and physical chemistry, and the French community owes him a lot.

Additional information

Funding

The authors acknowledge funding from the Agence Nationale de la Recherche under the project ‘SOFT-CRYSTAB’ [grant number ANR-2010-BLAN-0822].