A Density Functional Study of Ozone and Oxygen Surface Structures on Ni(110) |
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Authors: | I. I. Zakharov I. N. Shapavalova O. I. Zakharova G. O. Tatarchenko N. F. Tyupalo |
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Affiliation: | (1) Siberian Branch, Russian Academy of Sciences, Institute of Catalysis, Russia;(2) Severodonetsk Technological Institute, Severodonetsk, Ukraine |
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Abstract: | The dissociative and molecular forms of O3 adsorbed on nickel were studied by the density functional method (Becke3LYP exchange correlation functional). The energy profile of the ozone decomposition reaction (O3)gas (O3)ads (O2)ads+1/2O2 on the Ni10 surface cluster was calculated. As opposed to the weakly bound molecular form of oxygen on transition metals, ozone forms a tightly bound surface compound on the surface of nickel. It is attempted to evaluate the heat of oxygen adsorption on the defective surface of Ni using the model of the surface cluster Ni13 with a vacancy . The positions of the surface nickel atoms before and after their interaction with the adsorbate were calculated. It is shown that substantial relaxation of the surface nickel atoms takes place in the course of adsorption. The possibility of stabilization of the molecular ozone-like form of oxygen on the surface of transition metals in conditions of high oxygen coating extent is discussed. |
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