• Open Access

Density-functional theory study of the initial oxygen incorporation in Pd(111)

Mira Todorova, Karsten Reuter, and Matthias Scheffler
Phys. Rev. B 71, 195403 – Published 9 May 2005

Abstract

Pd(111) has recently been shown to exhibit a propensity to form a subnanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of this finding, we study the initial oxygen incorporation into the Pd(111) surface using density-functional theory. We find that oxygen incorporation into the sub-surface region starts at essentially the same coverage as formation of the surface oxide. This implies that the role of sub-surface oxygen should be considered as that of a metastable precursor in the oxidation process of the surface. The mechanisms found to play a role towards the ensuing stabilization of an ordered oxidic structure with a mixed on-surface/sub-surface site occupation follow a clear trend over the late 4d transition metal series, as seen by comparing our data to previously published studies concerned with oxide formation at the basal surface of Ru, Rh, and Ag. The formation of a linearly aligned OTMO trilayered structure (TM=Ru,Rh,Pd,Ag), together with an efficient coupling to the underlying substrate seem to be key ingredients in this respect.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 27 December 2004

DOI:https://doi.org/10.1103/PhysRevB.71.195403

This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

Authors & Affiliations

Mira Todorova, Karsten Reuter, and Matthias Scheffler

  • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany

Article Text

Click to Expand

References

Click to Expand
Issue

Vol. 71, Iss. 19 — 15 May 2005

Reuse & Permissions
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 3.0 License. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

×

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×