DFT calculation of electric field effect on the energy profile of the CO oxidation reaction catalyzed by Ni nanoparticles

The DFT calculations of energy profiles for the carbon monoxide oxidation reaction in the presence of Ni catalyst in the various electric fields were performed by means of the Gaussian package. In order to do that the simple computational model was suggested for the active sites on the surface of th...

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Bibliographic Details
Published in:Journal of physics. Conference series 2020-03, Vol.1461 (1), p.12155
Main Authors: Serov, Y M, Nestoklon, M O, Gurevich, S A
Format: Article
Language:English
Subjects:
Catalysts
Catalytic activity
Electric fields
Nanoparticles
Oxidation
Physics
Reaction kinetics
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Summary:The DFT calculations of energy profiles for the carbon monoxide oxidation reaction in the presence of Ni catalyst in the various electric fields were performed by means of the Gaussian package. In order to do that the simple computational model was suggested for the active sites on the surface of the Ni catalyst prepared by the laser electrodispersion (LED) method. The data obtained demonstrate that the energy barriers on the reaction path, which the reaction kinetics is determined by, may be reducted in the electric field by factor from 12% up to 90%. This result supports the hypothesis, that the spontaneous charge redistribution in the catalytic systems produced by the LED method may affect significantly their catalytic activity.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1461/1/012155