A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys

Jeffrey Philip Greeley, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A simple scheme for the estimation of oxygen binding energies on transition metal surface alloys is presented. It is shown that a d-band center model of the alloy surfaces is a convenient and appropriate basis for this scheme; variations in chemical composition, strain effects, and ligand effects are all incorporated into the binding energy analysis through this parameter. With few exceptions, the agreement of the results from the simple model with full DFT calculations on hundreds of binary surface alloys is remarkable. The scheme should therefore provide a fast and effective method for the estimation of oxygen binding energies on a wide variety of transition metal alloys. (c) 2005 Elsevier B.V. All rights reserved.
Original languageEnglish
JournalSurface Science
Volume592
Pages (from-to)104-111
ISSN0039-6028
DOIs
Publication statusPublished - 2005

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