The stability of the hydroxylated (0001) surface of alpha-Al2O3

Zbigniew Lodziana, Jens Kehlet Nørskov, Per Stoltze

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Abstract

Self-consistent density functional calculations of the hydroxylated (0001) corundum surfaces are presented. It is demonstrated that the hydroxylated surfaces are the most stable under most, but not all, conditions. Hydroxylation significantly lowers the surface free energy of alpha-alumina. The stability of the hydrated surface resolves the discrepancies between the morphology of the alpha-alumina (0001) surface observed under ultra-high vacuum, and at ambient conditions. A method for the calculation of the equilibrium surface stoichiometry is proposed. The proposed approach provides a valuable connection between theoretical calculations and experiments with metal oxides.
Original languageEnglish
JournalJournal of Chemical Physics
Volume118
Issue number24
Pages (from-to)11179-11188
ISSN0021-9606
DOIs
Publication statusPublished - 2003

Bibliographical note

Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • WATER
  • ADHESION
  • TRANSITION
  • H2O
  • ALUMINAS
  • CHEMISTRY
  • ADSORPTION
  • PHASE-STABILITY

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