Periodic density functional calculations have been performed to study the effect of Zinc concentration in PdZn alloy catalysts for the oxidation of carbon monoxide.  Two PdZn(111) phases, the low Zn alpha phase and the high Zn beta phase, as well as Pd(111) have be modeled using a planewave, pseudopotential formalism of DFT.  Binding energies of carbon monoxide and atomic oxygen as well as the reaction barriers have been calculated. We find that as the concentration of Zn increases, the binding energy of CO is reduced and the site preference changes from a three fold hollow to atop Pd. We also find a reduction in the activation energy as Zn concentration increases. These findings shed light on the active phase and the role of Zn in these exciting PdZn catalysts.

Oxidation of CO on Pd (111) and PdZn (111) alloys: Density functional studies

243rd National Meeting (2012)

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