Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation

Aloysius Soon, Mira Todorova, Bernard Delley, Catherine Stampfl

Research output: Contribution to journalArticlepeer-review

276 Citations (Scopus)


To obtain insight into the structure and surface stoichiometry of copper-based catalysts in commercially important chemical reactions such as the oxygen-assisted water-gas shift reaction, we perform density-functional theory calculations to investigate the relative stability of low-index copper oxide surfaces. By employing the technique of "ab initio atomistic thermodynamics," we identify low-energy surface structures that are most stable under realistic catalytic conditions are found to exhibit a metallic character. Three surfaces are shown to have notably lower surface free energies compared to the others considered and could be catalytically relevant; in particular, under oxygen-rich conditions, they are the Cu2 O (110): CuO surface, which is terminated with both Cu and O surface atoms, and the Cu2 O (111) - CuCUS surface, which contains a surface (coordinatively unsaturated) Cu vacancy, while for the oxygen-lean conditions, the Cu2 O (111) surface with a surface interstitial Cu atom is found to be energetically most favorable, highlighting the importance of defects at the surface.

Original languageEnglish
Article number125420
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number12
Publication statusPublished - 2007 Mar 21

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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