Abstract
The catalytic oxidation of CO was comparatively investigated on the Pd slab and Pd38 cluster models by density functional theory (DFT) calculation, in order to reveal the mechanism of CO oxidation over Pd catalysts. The results show that the rate-determining step of CO oxidation on the Pd38 cluster is the dissociation of O2, with the energy barrier of 0.65 eV, whereas the oxidation of CO turns to be the rate-determining step on Pd slab, with the energy barrier of 0.87 eV. Obviously, the oxidation of CO on the Pd38 cluster is much easier than that on the Pd slab, suggesting that the activity of Pd catalysts is related to the dispersion of active Pd species; the Pd catalyst with higher Pd dispersion also exhibits higher activity in CO oxidation.
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