A chemical approach to understanding oxide surfaces

James A. Enterkin, Andres E. Becerra-Toledo, Kenneth R. Poeppelmeier, Laurence D. Marks*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Scopus citations


Chemical bonding has often been ignored in favor of physics based energetic considerations in attempts to understand the structure, stability, and reactivity of oxide surfaces. Herein, we analyze the chemical bonding in published structures of the SrTiO 3, MgO, and NiO surfaces using bond valence sum (BVS) analysis. These simple chemical bonding theories compare favorably with far more complex quantum mechanical calculations in assessing surface structure stability. Further, the coordination and bonding of surface structures explains the observed stability in a readily comprehensible manner. Finally, we demonstrate how simple chemical bonding models accurately predict the adsorption of foreign species onto surfaces, and how such models can be used to predict changes in surface structures.

Original languageEnglish (US)
Pages (from-to)344-355
Number of pages12
JournalSurface Science
Issue number3-4
StatePublished - Feb 2012


  • Bond valence sum
  • Chemical bond
  • Coordination
  • Metal oxide
  • Surface structure

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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