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Title: Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies
Author: Chen, Zhao-Xu
Neyman, Konstantin M.
Gordienko, Aleksey B.
Rösch, Notker
Keywords: Química de superfícies
Aliatges binaris
Teoria del funcional de densitat
Surface chemistry
Binary systems (Metallurgy)
Density functional theory
Issue Date: 2003
Publisher: The American Physical Society
Abstract: Geometric parameters of binary (1:1) PdZn and PtZn alloys with CuAu-L10 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 (111) and (100) surfaces exposing stoichiometric layers are more stable than (001) and (110) surfaces comprising alternating Pd (Pt) 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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2003, vol. 68, núm. 7, p. 075417-1-075417-8
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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