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

Zbigniew Lodziana; Jens Kehlet Nørskov; Per Stoltze

doi:10.1063/1.1574798

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 language	English
Journal	Journal of Chemical Physics
Volume	118
Issue number	24
Pages (from-to)	11179-11188
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.1574798
Publication status	Published - 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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title = "The stability of the hydroxylated (0001) surface of alpha-Al2O3",

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.",

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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.",

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AU - Lodziana, Zbigniew

AU - Nørskov, Jens Kehlet

AU - Stoltze, Per

N1 - 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.

PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

KW - WATER

KW - ADHESION

KW - TRANSITION

KW - H2O

KW - ALUMINAS

KW - CHEMISTRY

KW - ADSORPTION

KW - PHASE-STABILITY

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DO - 10.1063/1.1574798

M3 - Journal article

VL - 118

SP - 11179

EP - 11188

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

ER -

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

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Keywords

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