Adsorption of Cu  and Pd on alpha-Al2O3(0001) surfaces with different  stoichiometries

Zbigniew Lodziana; Jens Kehlet Nørskov

doi:10.1063/1.1421107

Adsorption of Cu and Pd on alpha-Al2O3(0001) surfaces with different stoichiometries

Zbigniew Lodziana, Jens Kehlet Nørskov

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Abstract

We report density functional theory calculations of the interaction of Cu and Pd with the (0001) surface of alpha -Al2O3. The interaction of those metals with the oxide surface varies from covalent-like for the aluminum rich surface to ionic-like for the oxygen terminated surface. Stoichiometric hydroxylation of the surface does not increase the metal-oxide interaction significantly. We suggest that defects created upon hydroxylation are the main mechanism to explain the observed metal wetting of the oxide.

Original language	English
Journal	Journal of Chemical Physics
Volume	115
Issue number	24
Pages (from-to)	11261
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.1421107
Publication status	Published - 2001

Bibliographical note

Copyright (2001) 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

RHODIUM
AL2O3
ADHESION
MODEL
H2O
INTERFACES
AL
ALUMINUM-OXIDE FILMS

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10.1063/1.1421107

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http://link.aip.org/link/?JCPSA6/115/11261/1

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title = "Adsorption of Cu and Pd on alpha-Al2O3(0001) surfaces with different stoichiometries",

abstract = "We report density functional theory calculations of the interaction of Cu and Pd with the (0001) surface of alpha -Al2O3. The interaction of those metals with the oxide surface varies from covalent-like for the aluminum rich surface to ionic-like for the oxygen terminated surface. Stoichiometric hydroxylation of the surface does not increase the metal-oxide interaction significantly. We suggest that defects created upon hydroxylation are the main mechanism to explain the observed metal wetting of the oxide.",

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T1 - Adsorption of Cu and Pd on alpha-Al2O3(0001) surfaces with different stoichiometries

AU - Lodziana, Zbigniew

AU - Nørskov, Jens Kehlet

N1 - Copyright (2001) 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 - 2001

Y1 - 2001

N2 - We report density functional theory calculations of the interaction of Cu and Pd with the (0001) surface of alpha -Al2O3. The interaction of those metals with the oxide surface varies from covalent-like for the aluminum rich surface to ionic-like for the oxygen terminated surface. Stoichiometric hydroxylation of the surface does not increase the metal-oxide interaction significantly. We suggest that defects created upon hydroxylation are the main mechanism to explain the observed metal wetting of the oxide.

AB - We report density functional theory calculations of the interaction of Cu and Pd with the (0001) surface of alpha -Al2O3. The interaction of those metals with the oxide surface varies from covalent-like for the aluminum rich surface to ionic-like for the oxygen terminated surface. Stoichiometric hydroxylation of the surface does not increase the metal-oxide interaction significantly. We suggest that defects created upon hydroxylation are the main mechanism to explain the observed metal wetting of the oxide.

KW - RHODIUM

KW - AL2O3

KW - ADHESION

KW - MODEL

KW - H2O

KW - INTERFACES

KW - AL

KW - ALUMINUM-OXIDE FILMS

U2 - 10.1063/1.1421107

DO - 10.1063/1.1421107

M3 - Journal article

SN - 0021-9606

VL - 115

SP - 11261

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 24

ER -