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

Authors E.A. Koblova1, A.Yu. Ustinov1,2, O.L. Shcheka2

1 Institute of Chemistry, Far Eastern Branch of the Russian Academy of Sciences, 159, 100-letiya Vladivostoka prosp., 690022 Vladivostok, Russian Federation

2 Far Eastern Federal University, 8, Sukhanova st., 690950 Vladivostok, Russian Federation

Е-mail les@ich.dvo.ru
Issue Volume 8, Year 2016, Number 3
Dates Received 15 May 2016; published online 03 October 2016
Citation E.A. Koblova, A.Yu. Ustinov, O.L. Shcheka, J. Nano- Electron. Phys. 8 No 3, 03003 (2016)
DOI 10.21272/jnep.8(3).03003
PACS Number(s) 61.43.Bn, 68.43.Fg, 68.43.Pq, 81.65.Mq
Keywords Cluster (16) , Metal oxide (4) , CO (531) , Adsorption (9) , Quantum-chemical calculations.
Annotation 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 C-O bond distances are presented.

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