Reactivity of Silver Iodide (β-AgI) Surfaces: ...
Type de document :
Article dans une revue scientifique
DOI :
URL permanente :
Titre :
Reactivity of Silver Iodide (β-AgI) Surfaces: A Density Functional Theory Study
Auteur(s) :
Hijazi, Houssam [Auteur]
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]
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 :
The Journal of Physical Chemistry C
Nom court de la revue :
J. Phys. Chem. C
Numéro :
122
Pagination :
26401-26408
Éditeur :
ACS
Date de publication :
2018-10-26
Mot(s)-clé(s) en anglais :
Monolayers
Iodine
Adsorption
Surface interactions
Molecules
Iodine
Adsorption
Surface interactions
Molecules
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Résumé en anglais : [en]
Silver iodide (AgI) aerosols may be produced in severe nuclear accidents and are typically used to favor the formation of droplets, inducing rain. To elucidate their behavior, we study surface stability and reactivity of ...
Lire la suite >Silver iodide (AgI) aerosols may be produced in severe nuclear accidents and are typically used to favor the formation of droplets, inducing rain. To elucidate their behavior, we study surface stability and reactivity of β-AgI at the density functional theory (PBE + D) level. The most stable surfaces are the (110), (100), and (120). These three surfaces are nonpolar. In contrast, the polar (001) surface is less stable. The water adsorption on these stable surfaces is molecular. The adsorption energy is small (0.30 eV) but increases with the surface coverage because of the formation of hydrogen bonds network between the adsorbed molecules. These surfaces are not very reactive, and the formation of volatile compounds (I2 or IO°) is only possible in presence of strong oxidants such as OH° that may be produced by water radiolysis.Lire moins >
Lire la suite >Silver iodide (AgI) aerosols may be produced in severe nuclear accidents and are typically used to favor the formation of droplets, inducing rain. To elucidate their behavior, we study surface stability and reactivity of β-AgI at the density functional theory (PBE + D) level. The most stable surfaces are the (110), (100), and (120). These three surfaces are nonpolar. In contrast, the polar (001) surface is less stable. The water adsorption on these stable surfaces is molecular. The adsorption energy is small (0.30 eV) but increases with the surface coverage because of the formation of hydrogen bonds network between the adsorbed molecules. These surfaces are not very reactive, and the formation of volatile compounds (I2 or IO°) is only possible in presence of strong oxidants such as OH° that may be produced by water radiolysis.Lire moins >
Langue :
Anglais
Comité de lecture :
Oui
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 :
2019-09-25T15:07:00Z
2021-03-22T14:57:01Z
2021-03-22T14:57:01Z