Quantum-chemical Calculations of the Adsorption of CO on the Metal Oxide Clusters

Koblova, E.A; Ustinov, A.Yu.; Shcheka, O.L.

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Title	Quantum-chemical Calculations of the Adsorption of CO on the Metal Oxide Clusters
Authors	Koblova, E.A Ustinov, A.Yu. Shcheka, O.L.
ORCID
Keywords	сluster metal oxide CO adsorption quantum-chemical calculations
Type	Article
Date of Issue	2016
URI	http://essuir.sumdu.edu.ua/handle/123456789/46979
Publisher	Sumy State University
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Citation	Koblova, A.Yu. Quantum-chemical Calculations of the Adsorption of CO on the Metal Oxide Clusters [Текст] / E.A. Koblova, A.Yu. Ustinov, O.L. Shcheka // Журнал нано- та електронної фізики. - 2016. - Т.8, №3. - 03003
Abstract	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 > Al[2]O[3] > 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 C-O bond distances are presented.
Appears in Collections:	Журнал нано- та електронної фізики (Journal of nano- and electronic physics)