Density Functional Theory Study of Ozone Adsorption on CuO(110) Surface

Adsorption processes and electronic properties of ozone molecule on 2×1 CuO(110) surface(S1) and Fe-doped 2×1 CuO(110) surface(S2) were studied using density functional theory(DFT). Results showed that the interactions between ozone molecule and the two surfaces were furious,and the energies of barriers and the energies of reactions were negative,which showed that the reactions could easily happen on the surface systems. According to the analysis of density of state and charges density,we found that ozone molecular was chemically adsorbed on the bridge site of S1 as ozonide,and ozone molecule decomposed into one adsorbed surface oxygen atom and one free oxygen molecule. The results of theoretical calculation showed that the essence of the adsorption of ozone molecule on S1 and S2 is related to the interaction between the valence orbital of ozone molecule and hybridized surface orbital of the metal-oxide surface.