Theory meets experiment: Electrocatalysis of hydrogen oxidation/evolution at Pd–Au nanostructures

The oxidation and evolution reactions of hydrogen are investigated at nanostructures of palladium–gold combining experimental and theoretical approaches. The extraordinary reactivity of submonolayers of Pd on Au(1 1 1) has been explained by a direct correlation with the changes in the electronic properties and geometrical arrangements. The application of the electrocatalysis theory, which goes beyond the qualitative approach of the d band centers, allows explaining quantitatively the experimental finding.

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► Submonolayers of Pd on Au(1 1 1) have extraordinary reactivity for H2 reactions.
► The reactivity also depends on the atomic arrangements and the amount of Pd.
► The electrocatalysis is explained by direct correlations with the electronic states.
► Our quantitative theory goes beyond the qualitative approach of the d band centers.