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

Abstract

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.