Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces

J.R. Kitchin, Jens Kehlet Nørskov, M.A. Barteau, J.G. Chen

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Abstract

Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width of the surface d band, which subsequently moves up or down in energy to maintain a constant band filling. Chemical properties such as the dissociative adsorption energy of hydrogen are controlled by changes induced in the average energy of the d band by modification of the d-band width.
Original languageEnglish
JournalPhysical Review Letters
Volume93
Issue number15
Pages (from-to)156801
ISSN0031-9007
DOIs
Publication statusPublished - 2004

Bibliographical note

Copyright (2004) American Physical Society.

Keywords

  • METAL-SURFACES
  • TRANSITION
  • REACTIVITY
  • FILMS

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