Preparation And Molecular Design Of Novelmetal Catalytic Ozonation Catalyst

The alumina supported catalysts CuO/Al₂O₃and Fe-doped CuO/Al₂O₃ wereprepared by immersion method. The UV254 removal of independent ozonation,CuO/Al₂O₃ catalytic ozonation and Fe-doped CuO/Al₂O₃ catalytic ozonation is21.5%, 44.8% and 55.0% respectively, which shows that both CuO/Al₂O₃and Fe-doped CuO/Al₂O₃ display high catalytic activity. Especially, The Fe-dopedCuO/Al₂O₃ is more active than CuO/Al₂O₃ during water treatment. The surfacestructures of catalyst were characterized by scanning electron microscopy. X-rayphotoelectron spectroscopy was used to analyze the component, elementpercentage composition and element valence of the Fe-doped CuO/Al₂O₃.Layer-model method was used to build the ideal surface models (the Cu-termination surface model Y1 and the O-termination surface model Y2), thedoped surface models (the Cu-termination surface model Z1 and the O-termination surface model Z2) and the loaded surface model, the stable structuresof which were obtained after geometrical optimization by using densityfunctional theory within the generalized gradient approximation and the PW91implementations.For the interaction to single-layer ozone, according to the calculation based ondensity functional theory, this work analyzed the structural change and electronicproperty. The adsorption energies of Y1 and Y2 are -8.7442eV and 0.3712eVrespectively, and those of Z1 and Z2 are -8.4295eV and -8.4395eV respectively,and that of the loaded surface model is -8.7271eV, which showed that all thesurface models interacted with ozone strongly except Y2. Further calculationabout atomic charge population, electron transfer, break of atomic orbit andorbital energy showed ozone decomposed into oxygen atom and oxygenmolecular on all the surface models exceptY2.For the interaction to double-layer ozone, the structural change and electronicproperty were also discussed after the calculation based on density functionaltheory. The adsorption energies of Y1 and Y2 are -8.8075eV and -2.8442eVrespectively. Further calculation also was done to analyze atomic chargepopulation, electron transfer, break of atomic orbit and orbital energy, which showed that ozone decomposed onY1.According to the arguments presented above, the surface models of theCuO/Al₂O₃and the Fe-doped CuO/Al₂O₃, display catalytic activity to ozonation,and the present of Fe increase the catalytic activity of catalyst surface, whichmatch the results of the catalytic activitytest above verywell.