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Related Experiment Videos

Oxygen adsorption at anionic free and supported Au clusters.

L M Molina1, B Hammer

  • 1Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark. lmolina@fta.uva.es

The Journal of Chemical Physics
|November 5, 2005
PubMed
Summary

Anionic gold clusters (Au(n)) show strong oxygen adsorption when unpaired electrons are present. Support interactions on MgO surfaces influence electron availability, affecting O2 binding in these gold nanoclusters.

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Understanding the behavior of small metal clusters is crucial for catalysis and materials design.
  • The interaction of gold clusters with surfaces, particularly defected ones, can significantly alter their electronic and chemical properties.
  • Oxygen adsorption on metal clusters is a key process in many catalytic reactions.

Purpose of the Study:

  • To investigate the structure, stability, and oxygen (O2) adsorption properties of anionic gold clusters (Au(n), n=1-11).
  • To explore the influence of defected Magnesium Oxide (MgO) surfaces on these properties.
  • To elucidate the mechanisms governing O2 binding to supported gold clusters.

Main Methods:

  • Density-functional theory (DFT) calculations were employed.

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  • Investigated both free and MgO(100)-supported anionic gold clusters.
  • Analyzed cluster structure, stability, electronic properties, and O2 adsorption energies.

    • Main Results:

    • Strong O2 adsorption was observed when unpaired electrons were present in the gold clusters.
    • Small, planar, high-band-gap supported clusters showed reduced O2 adsorption due to electron pinning by the MgO Madelung potential.
    • Larger clusters (Au7-Au8 and beyond) adopted 3D metallic structures, enabling O2 binding via charge transfer even with one orbital pinned.

    Conclusions:

    • The electronic structure and dimensionality of gold clusters, influenced by surface support, dictate their O2 adsorption capabilities.
    • Defected MgO surfaces can modulate the electronic properties of supported gold clusters, leading to varied O2 binding strengths.
    • The findings provide insights into designing supported gold nanoclusters for applications requiring controlled oxygen interaction.