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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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High-coverage oxygen structures on Rh111: adsorbate repulsion and site preference is not enough

L Köhler1, G Kresse, M Schmid

  • 1Institut für Materialphysik and Centre for Computational Materials Science, Universität Wien, A-1090 Wien, Austria.

Physical Review Letters
|February 9, 2005
PubMed
Summary

Oxygen atoms form a new structure on Rh(111), occupying both fcc and hcp sites, a behavior not explained by simple repulsion models. This study reveals new insights into oxygen adsorption on metal surfaces.

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