How can a hydrophobic mof be water-unstable? Insight into the hydration mechanism of IRMOFs

  • De Toni M
  • Jonchiere R
  • Pullumbi P
 et al. 
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Abstract

We report an ab initio molecular dynamics study of the hydration process in a model IRMOF material. At low water content (one molecule per unit cell), water physisorption is observed on the zinc cation but the free⇄bound equilibrium strongly favors the free state. This is consistent with the hydrophobic nature of the host matrix and its type-V isotherm observed in a classical Monte Carlo simulation. At higher loading, a water cluster can be formed at the Zn(4)O site and this is shown to stabilize the water-bound state. This structure rapidly transforms into a linker-displaced state, where water has fully displaced one arm of a linker and which corresponds to the loss of the material's fully ordered structure. Thus an overall hydrophobic MOF material can also become water unstable, a feature that has not been fully understood until now.

Author-supplied keywords

  • ab initio calculations
  • metal-organic frameworks
  • molecular dynamics
  • reaction mechanisms
  • water

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