Oxygen-induced Y surface segregation in a CuPdY ternary alloy
Abstract
We present a comprehensive theoretical and experimental study of the segregation behavior of the ternary alloy CuPdY in vacuum (i.e., the clean surface) and in the presence of oxygen. Theoretical prediction shows that for clean surface, yttrium will substitute first for Cu and then for Pd at the subsurface lattice site before segregating to the surface where it substitutes for Cu. XRD characterization of the surface of CuPdY indicates the presence of two major phases, B2 CuPd and Pd{sub 3}Y. In the presence of adsorbed oxygen, theory predicts that Y preferentially occupies surface sites due to its stronger oxygen affinity compared to Cu and Pd. XPS experiments confirm the computational results in the adsorbed oxygen case, showing that surface segregation of yttrium is induced by the formation of Y-oxides at the top-surface of the alloy.
- Authors:
- Publication Date:
- Research Org.:
- National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research; National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV (United States)
- Sponsoring Org.:
- USDOE Office of Fossil Energy (FE)
- OSTI Identifier:
- 1114943
- Report Number(s):
- TPR-3748
Journal ID: ISSN 0039-6028
- DOE Contract Number:
- DE-FE0004000
- Resource Type:
- Journal Article
- Journal Name:
- Surface Science
- Additional Journal Information:
- Journal Volume: 608; Journal ID: ISSN 0039-6028
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Surface composition; Surface segregation; CuPd alloys; Hydrogen purification alloys; First-principles calculations; Palladium yttrium alloys; Adsorbate-induced segregation
Citation Formats
Tafen, D N., Miller, J B., Dogan, O N., Baltrus, J P., and Kondratyuk, P. Oxygen-induced Y surface segregation in a CuPdY ternary alloy. United States: N. p., 2013.
Web. doi:10.1016/j.susc.2012.09.013.
Tafen, D N., Miller, J B., Dogan, O N., Baltrus, J P., & Kondratyuk, P. Oxygen-induced Y surface segregation in a CuPdY ternary alloy. United States. https://doi.org/10.1016/j.susc.2012.09.013
Tafen, D N., Miller, J B., Dogan, O N., Baltrus, J P., and Kondratyuk, P. 2013.
"Oxygen-induced Y surface segregation in a CuPdY ternary alloy". United States. https://doi.org/10.1016/j.susc.2012.09.013. https://www.osti.gov/servlets/purl/1114943.
@article{osti_1114943,
title = {Oxygen-induced Y surface segregation in a CuPdY ternary alloy},
author = {Tafen, D N. and Miller, J B. and Dogan, O N. and Baltrus, J P. and Kondratyuk, P},
abstractNote = {We present a comprehensive theoretical and experimental study of the segregation behavior of the ternary alloy CuPdY in vacuum (i.e., the clean surface) and in the presence of oxygen. Theoretical prediction shows that for clean surface, yttrium will substitute first for Cu and then for Pd at the subsurface lattice site before segregating to the surface where it substitutes for Cu. XRD characterization of the surface of CuPdY indicates the presence of two major phases, B2 CuPd and Pd{sub 3}Y. In the presence of adsorbed oxygen, theory predicts that Y preferentially occupies surface sites due to its stronger oxygen affinity compared to Cu and Pd. XPS experiments confirm the computational results in the adsorbed oxygen case, showing that surface segregation of yttrium is induced by the formation of Y-oxides at the top-surface of the alloy.},
doi = {10.1016/j.susc.2012.09.013},
url = {https://www.osti.gov/biblio/1114943},
journal = {Surface Science},
issn = {0039-6028},
number = ,
volume = 608,
place = {United States},
year = {Tue Jan 01 00:00:00 EST 2013},
month = {Tue Jan 01 00:00:00 EST 2013}
}