Surface segregation in bimetallic Pt₃M (M = Fe, Co, Ni) alloys with adsorbed oxygen Academic Article

abstract

• Surface segregation of Pt3M (M = Fe, Co, and Ni) alloys under oxygen environment has been examined using periodic density functional theory. The segregation trend at a (1 1 1) surface is found to be substantially modified by the adsorbed oxygen. Our calculations indicate that under 1/4 monolayer O coverage both the Pt-segregated and M-segregated surfaces are less stable than the non-segregated one. Further analysis reveals that segregation energy under adsorption environments can be expressed as the sum of the segregation energy under vacuum conditions and the adsorption energy difference of the segregated and non-segregated alloy systems. Therefore, the surface segregation trend under adsorption conditions is directly correlated to the surface-adsorbate binding strength. 2008 Elsevier B.V. All rights reserved.

authors

• Balbuena, Perla

published proceedings

• SURFACE SCIENCE

altmetric score

• 3

author list (cited authors)

• Ma, Y., & Balbuena, P. B.

citation count

• 44

complete list of authors

• Ma, Yuguang||Balbuena, Perla B

publication date

• January 2009

publisher

• Elsevier  Publisher

published in

• Surface Science  Journal

keywords

• Chemisorption
• Density Functional Calculations
• Surface Segregation

Digital Object Identifier (DOI)

• 10.1016/j.susc.2008.11.036

start page

• 349

end page

• 353

volume

• 603

issue

• 2

URL

• http://dx.doi.org/10.1016/j.susc.2008.11.036