Toward an Accurate Modeling of the Water-Zeolite Interaction: Calibrating the DFT Approach

The performances of nine selected exchange-correlation functionals for the description of the interaction of water with clusters modeling the silicalite-1 zeolite have been assessed. The chosen structural models cover different classes of interactions between water and a zeolite backbone, ranging from electrostatics to van der Waals types. Almost all of the considered functionals give qualitatively correct results for the considered systems with respect to the reference MP2 data.. However, among all of the models, only two (M05-2X and B97-D) provide a quantitative agreement for all of the clusters taken into account. These functionals can thus be envisaged as affordable methods to study weakly interacting systems' as well as to provide a database for the development of accurate and transferable intermolecular potentials for classical simulations.