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Journal article

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

By Lodziana, Zbigniew1; Nørskov, Jens Kehlet1,2; Stoltze, Per

From

Department of Physics, Technical University of Denmark1

Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark2

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.

Language: English
Publisher: American Institute of Physics
Year: 2003
Pages: 11179-11188
ISSN: 10897690 and 00219606
Types: Journal article
DOI: 10.1063/1.1574798
ORCIDs: Nørskov, Jens Kehlet
Keywords

ADHESION ADSORPTION ALUMINAS CHEMISTRY H2O PHASE-STABILITY TRANSITION WATER

Other keywords

Surfaces, Interfaces, and Materials

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