Density functional study of the interaction of Cu+ ion-exchanged zeolites with H2O and SO2 molecules

DFT calculations were carried out to study the interaction of H2O, SO2, O2, NO2 and NO with a model of Cu-zeolite. The results indicate a chemical equilibrium between the NOx and the adsorbed H2O. The SO2 binds stronger to Cu than O2 and similar to H2O. The Bader's analysis show the activation of the O2 and SO2 molecules by Cu.