Water Adsorption and Insertion in MOF-5.

ABSTRACT: The high surface areas and tunable properties of metal-organic frameworks (MOFs) make them attractive materials for applications in catalysis and the capture, storage, and separation of gases. Nevertheless, the limited stability of some MOFs under humid conditions remains a point of concern. Understanding the atomic-scale mechanisms associated with MOF hydrolysis will aid in the design of new compounds that are stable against water and other reactive species. 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. Adsorption and insertion energetics were evaluat

SUBMITTER: Ming Y 

PROVIDER: S-EPMC6641870 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature