The DFT Study of NO_x Adsorption on the Cu-ZSM—5 Zeolite

Density functional theory(DFT) was applied to study the adsorption of NOx(NO,N2O) molecules on the H-ZSM—5 zeolite.The calculation was carried out at B3LYP/6-31G(d,p) level based on the 7T cluster model.According to the calculated the infrared spectrum(IR) and the adsorption energies,that are proposed NO and N2O molecules adsorption on the Cu-ZSM—5 zeolite are in the form of the η1-N model.And the adsorption abilities of Cu-ions are different.The NO molucule is preferential adsorption on the Cu-ion.The η1-N model is advantageous to the cleavable of N—O band of N2O molecule.