AustralieFrV1, Main, Exploration, bibRecord, 006D46

An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface

Identifieur interne : 006D46 ( Main/Exploration ); précédent : 006D45; suivant : 006D47

An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface

Auteurs : Ibrahim A. Suleiman [Australie] ; Marian W. Radny [Australie] ; Michael J. Gladys [Australie] ; Phillip V. Smith [Australie] ; John C. Mackie [Australie] ; Eric M. Kennedy [Australie] ; Bogdan Z. Dlugogorski [Australie]

Source :

PCCP. Physical chemistry chemical physics : (Print) [ 1463-9076 ] ; 2011.

RBID : Pascal:11-0372528

Descripteurs français

Pascal (Inist)
- Equilibre, Calcul ab initio, Thermodynamique, Chlore, Adsorption, Etude théorique, Chimisorption, Structure atomique, Chlorure, Composé de métal de transition, Cuivre, Energie surface, Energie libre, Couche monomoléculaire, Potentiel chimique, Basse pression, Géométrie, Stabilité, Cinétique, 3115A.
Wicri :
- topic : Thermodynamique, Chlore, Cuivre.

English descriptors

KwdEn :
- Ab initio calculations, Adsorption, Atomic structure, Chemical potential, Chemisorption, Chlorides, Chlorine, Copper, Equilibrium, Free energy, Geometry, Kinetics, Low pressure, Monolayer, Stability, Surface energy, Theoretical study, Thermodynamics, Transition element compounds.

Abstract

The effect of chlorine (Cl) chemisorption on the energetics and atomic structure of the Cu(001) surface over a wide range of chlorine pressures and temperatures has been studied using equilibrium ab initio atomistic thermodynamics to elucidate the formation of cuprous chloride (CuCl) as part of the Deacon reaction on copper metal. The calculated surface free energies show that the 1/2 monolayer (ML) c(2 x 2)-Cl phase with chlorine atoms adsorbed at the hollow sites is the most stable structure for a wide range of Cl chemical potential, in agreement with experimental observations. It is also found that at very low pressure and exposure, but elevated temperature, the 1/9 ML and 1/4 ML phases become the most stable. By contrast, a high coverage of Cl does not lead to thermodynamically stable geometries. The subsurface adsorption of Cl atoms, however, dramatically increases the stability of the I ML and 2 ML adsorption configurations providing a possible pathway for the formation of the bulk-chloride surface phases in the kinetic regime.

Affiliations:

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Le document en format XML

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<term>Chlorides</term>
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<term>Copper</term>
<term>Equilibrium</term>
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<term>Etude théorique</term>
<term>Chimisorption</term>
<term>Structure atomique</term>
<term>Chlorure</term>
<term>Composé de métal de transition</term>
<term>Cuivre</term>
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<front><div type="abstract" xml:lang="en">The effect of chlorine (Cl) chemisorption on the energetics and atomic structure of the Cu(001) surface over a wide range of chlorine pressures and temperatures has been studied using equilibrium ab initio atomistic thermodynamics to elucidate the formation of cuprous chloride (CuCl) as part of the Deacon reaction on copper metal. The calculated surface free energies show that the 1/2 monolayer (ML) c(2 x 2)-Cl phase with chlorine atoms adsorbed at the hollow sites is the most stable structure for a wide range of Cl chemical potential, in agreement with experimental observations. It is also found that at very low pressure and exposure, but elevated temperature, the 1/9 ML and 1/4 ML phases become the most stable. By contrast, a high coverage of Cl does not lead to thermodynamically stable geometries. The subsurface adsorption of Cl atoms, however, dramatically increases the stability of the I ML and 2 ML adsorption configurations providing a possible pathway for the formation of the bulk-chloride surface phases in the kinetic regime.</div>
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An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface

An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri