Influence of water, dihydrogen and dioxygen ...
Type de document :
Article dans une revue scientifique
URL permanente :
Titre :
Influence of water, dihydrogen and dioxygen on the stability of the Cr 2 O 3 surface: A first-principles investigation
Auteur(s) :
Souvi, Sidi [Auteur]
Badawi, Michael [Auteur]
Virot, François [Auteur]
Cristol, Sylvain [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Cantrel, Laurent [Auteur]
Paul, Jean-Francois [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Badawi, Michael [Auteur]
Virot, François [Auteur]
Cristol, Sylvain [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Cantrel, Laurent [Auteur]
Paul, Jean-Francois [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Titre de la revue :
Surface Science
Numéro :
666
Pagination :
44-52
Date de publication :
2017-12
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Résumé en anglais : [en]
In this theoretical work, the stability of α-Cr2O3 surfaces in various oxidizing and reducing environments has been investigated. The electronic structure calculations, the magnetic properties of the bulk and surfaces have ...
Lire la suite >In this theoretical work, the stability of α-Cr2O3 surfaces in various oxidizing and reducing environments has been investigated. The electronic structure calculations, the magnetic properties of the bulk and surfaces have been explored within the DFT+U framework. Investigating a large number of possible terminations we show that the oxidation promotes the formation of a chromyl surface in agreement with the existing literature. We show that the hydrogenation of bare chromia surface is not thermodynamically favored, however, adding hydrogen to the chromyl surface leads to a very stable hydroxide termination. Regarding water adsorption, we discuss the differences between the experiment results published in (M. A. Henderson, S. A. Chambers, Surf. Sci. 449 (2000) 135) leading to a fully hydrated surface and those published in (V. Maurice, S. Cadot, P. Marcus, Surf. Sci. 471 (2001) 43) leading to a fully hydroxylated surface. Finally we present a new hydrated surface (fully hydroxylated surface) noted [-Cr2-(OH)3], which is consistent with experimental observations.Lire moins >
Lire la suite >In this theoretical work, the stability of α-Cr2O3 surfaces in various oxidizing and reducing environments has been investigated. The electronic structure calculations, the magnetic properties of the bulk and surfaces have been explored within the DFT+U framework. Investigating a large number of possible terminations we show that the oxidation promotes the formation of a chromyl surface in agreement with the existing literature. We show that the hydrogenation of bare chromia surface is not thermodynamically favored, however, adding hydrogen to the chromyl surface leads to a very stable hydroxide termination. Regarding water adsorption, we discuss the differences between the experiment results published in (M. A. Henderson, S. A. Chambers, Surf. Sci. 449 (2000) 135) leading to a fully hydrated surface and those published in (V. Maurice, S. Cadot, P. Marcus, Surf. Sci. 471 (2001) 43) leading to a fully hydroxylated surface. Finally we present a new hydrated surface (fully hydroxylated surface) noted [-Cr2-(OH)3], which is consistent with experimental observations.Lire moins >
Langue :
Anglais
Audience :
Internationale
Vulgarisation :
Non
Établissement(s) :
ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille
CNRS
Centrale Lille
Univ. Artois
Université de Lille
Collections :
Équipe(s) de recherche :
Modélisation et spectroscopies (MODSPEC)
Date de dépôt :
2019-09-25T14:37:44Z