期刊
SURFACE SCIENCE
卷 602, 期 22, 页码 3531-3539出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2008.09.023
关键词
Oxygen adsorption; Near surface alloys; Surface segregation; Stepped surfaces; Density functional calculations
资金
- Department of Energy [DE-FG02-05ER75729, DE-FG36-076017019-A000]
- Army Research Laboratory (ARL)
- National Energy Research Scientific Computing Center
- Office of Science of the U.S. Department of Energy [DE-AC03-76SF00098]
Density functional theory is used to study oxygen adsorption and its effect on surface segregation in (211) surfaces of Pt(shell)/M(core) and Pt3M (M = Co, Ir) alloys. It is found that the most energetically favorable oxygen adsorption site is the bridge site over and parallel to the (100) step. Surface segregation phenomena is observed in Pt3Co, Pt3Ir and Pt/Co(core) systems. The Pt/Ir(core) structure was the only one, among the studied systems, that showed antisegregation behavior even in presence of oxygen adsorbed. (C) 2008 Elsevier B.V. All rights reserved.
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