title: How can a hydrophobic MOF be water-unstable? Insight into the hydration mechanism of IRMOFs.
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.
authors: Chimie ParisTech & CNRS, France.
authors: Marta
authors: M
authors: De Toni
authors: Romain
authors: R
authors: Jonchiere
authors: Pluton
authors: P
authors: Pullumbi
authors: François-Xavier
authors: FX
authors: Coudert
authors: Alain H
authors: AH
authors: Fuchs