Surface segregation in palladium based alloys from density-functional calculations
Publication type: Journal Article
Publication date: 2005-05-01
scimago Q2
wos Q3
SJR: 0.419
CiteScore: 3.5
Impact factor: 1.8
ISSN: 00396028, 18792758
Materials Chemistry
Surfaces, Coatings and Films
Condensed Matter Physics
Surfaces and Interfaces
Abstract
The surface segregation in Pd based alloys has been investigated by density-functional band-structure calculations. Twelve different metals were substituted in Pd(1 1 1) slabs at a level of 5%: Ag, Au, Cd, Cu, Fe, Mn, Ni, Pb, Pt, Rh, Ru, and Sn. The segregation energy (the difference in calculated total free energy between surface sites and bulk-like sites) was calculated for each alloy, and the results were in very good agreement with experimental data where available. Particularly, we predict an oscillatory depth profile for Cu and Ni, similar to what has been found experimentally for the PdNi(1 0 0) surface. There are more or less pronounced correlations between the segregation energy and the relaxed position at the surface of the substituted atom, the metal radius of the substituted atom, and the experimental surface energy of the metal. It is proposed that the segregation energy is an indirect measure of the stability of Pd based hydrogen permeable membranes. � 2005 Elsevier B.V. All rights reserved.
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Total citations:
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Løvvik O. Surface segregation in palladium based alloys from density-functional calculations // Surface Science. 2005. Vol. 583. No. 1. pp. 100-106.
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Løvvik O. Surface segregation in palladium based alloys from density-functional calculations // Surface Science. 2005. Vol. 583. No. 1. pp. 100-106.
Cite this
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TY - JOUR
DO - 10.1016/j.susc.2005.03.028
UR - https://doi.org/10.1016/j.susc.2005.03.028
TI - Surface segregation in palladium based alloys from density-functional calculations
T2 - Surface Science
AU - Løvvik, O.M.
PY - 2005
DA - 2005/05/01
PB - Elsevier
SP - 100-106
IS - 1
VL - 583
SN - 0039-6028
SN - 1879-2758
ER -
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@article{2005_Løvvik,
author = {O.M. Løvvik},
title = {Surface segregation in palladium based alloys from density-functional calculations},
journal = {Surface Science},
year = {2005},
volume = {583},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016/j.susc.2005.03.028},
number = {1},
pages = {100--106},
doi = {10.1016/j.susc.2005.03.028}
}
Cite this
MLA
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Løvvik, O.M.. “Surface segregation in palladium based alloys from density-functional calculations.” Surface Science, vol. 583, no. 1, May. 2005, pp. 100-106. https://doi.org/10.1016/j.susc.2005.03.028.