Geometric parameters of binary ͑1:1͒ PdZn and PtZn alloys with CuAu-L1 0 structure were calculated with a density functional method. Based on the total energies, the alloys are predicted to feature equal formation energies. Calculated surface energies of PdZn and PtZn alloys show that ͑111͒ and ͑100͒ surfaces exposing stoichiometric layers are more stable than ͑001͒ and ͑110͒ surfaces comprising alternating Pd ͑Pt͒ and Zn layers. The surface energy values of alloys lie between the surface energies of the individual components, but they differ from their composition weighted averages. Compared with the pure metals, the valence d-band widths and the Pd or Pt partial densities of states at the Fermi level are dramatically reduced in PdZn and PtZn alloys. The local valence d-band density of states of Pd and Pt in the alloys resemble that of metallic Cu, suggesting that a similar catalytic performance of these systems can be related to this similarity in the local electronic structures.

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