Charging of atoms, clusters, and molecules on metal-supported oxides: A general and long-ranged phenomenon

Pentti Frondelius, Anders Hellman, Karoliina Honkala, Hannu Häkkinen, and Henrik Grönbeck
Phys. Rev. B 78, 085426 – Published 20 August 2008

Abstract

The density-functional theory is used to investigate the adsorption of Au atoms, Au clusters, and NO2 molecules on transition-metal-supported oxides. As compared to unsupported oxides, the adsorbates on supported oxide films are charged and experience a higher adsorption energy. The origin of the effect is explored by considering two different oxides (MgO and Al2O3) and a range of supporting metals. Moreover, the limits of the enhancement are probed by explicit calculations for thick MgO films and low coverage. The long-range character of the phenomenon is attributed to electrostatic polarization. The absolute strength depends on several contributions and their relative importance changes with system composition.

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  • Received 28 May 2008

DOI:https://doi.org/10.1103/PhysRevB.78.085426

©2008 American Physical Society

Authors & Affiliations

Pentti Frondelius1, Anders Hellman2, Karoliina Honkala1,3, Hannu Häkkinen1,3, and Henrik Grönbeck2,*

  • 1Department of Physics, Nanoscience Center, P.O. Box 35, University of Jyväskylä, FIN-40014 Jyväskylä, Finland
  • 2Competence Centre for Catalysis and Department of Applied Physics, Chalmers University of Technology, SE-41296 Göteborg, Sweden
  • 3Department of Chemistry, Nanoscience Center, P.O. Box 35, University of Jyväskylä, FIN-40014 Jyväskylä, Finland

  • *Corresponding author; ghj@chalmers.se

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Issue

Vol. 78, Iss. 8 — 15 August 2008

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