Toward revealing these mechanisms, the present study employs van der Waals-augmented density functional theory, transition-state finding techniques, and thermodynamic integration to predict the thermodynamics and kinetics of water adsorption/insertion into the prototype compound, MOF-5.  The calculations suggest that the thermodynamics of MOF hydrolysis are coverage-dependent: water insertion into the framework becomes exothermic only after a sufficient number of H2O molecules are coadsorbed in close proximity on a Zn-O cluster. 
THERM