Abstract
The molecular and dissociative adsorption of O2 on pure odd-size Aun (n = 1, 3, 5, 7, 9) clusters and Aun with a coadsorbed C2H4 molecule has been studied theoretically using density functional theory. It is demonstrated that catalytic activation of the adsorbed O2 on pure gold clusters in the considered size range cannot lead to O2 dissociation. Coadsorption of C2H4, however, involves an extra charge transfer from the gold cluster to O2, energetically promoting oxygen dissociation. Our finding indicates that O2 dissociation on the surface of small gold clusters is sensitive to the presence of other adsorbates, including the reactant molecule itself. This effect can be particularly important for understanding the mechanism of catalytic oxidation on gold clusters.
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