Copper (II) oxide clusters (CuO)nwith n = 1 – 4, 6 have been calculated by DFT method with the exchange-correlation functional B3LYP. The structural, energy and electronic properties have been studied. Much attention was given to the interaction between CO and active centers of the clusters. The most probable orientation of CO on the metal oxide surface has been determined and the stability of clusters has been evaluated.
The geometric, energetic, spectral and electronic properties of the most stable clusters of the aluminum, nickel and copper oxides with the adsorbed CO molecule have been studied using Density Functional Theory. The obtained results showed the better adsorption properties of nickel oxide clusters. According to the obtained results, the adsorption activity of the examined clusters decreases in the following order: NiO > Al2O3 > CuO. The stronger interaction between active centers of the nickel oxide clusters and CO molecule is attributed to the higher charge transfer from the adsorbate to the surface in comparison with other clusters. The optimal position for CO interaction with the metal oxide surfaces and the appropriate optimal M-CO and CO bond distances are presented.
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