Adsorption of NO and N2O on Cu-BEA zeolite

Density function theory (DFT) has been applied to investigate the interactions between NO and N2O with Cu+ species in a beta zeolite (BEA) at sites T1 and T9. The geometries for Cu-BEA represented as 10T cluster, and complexes of NO and N2O adsorptions on them in η1-O and η1-N modes have been completely optimized. The calculated results showed that NOx could be adsorbed on Cu+ species in two modes, and N-O bond distances of NOx increase after adsorption. The adsorption energies of NO and N2O molecules in η1-N mode on Cu-BEA are larger than in η1-O mode, and the interactions between N2O or NO and Cu-BEA at site T9 are stronger than at T1 site.