Reactivity of Silver Iodide (β-AgI) Surfaces: ...
Document type :
Article dans une revue scientifique
DOI :
Permalink :
Title :
Reactivity of Silver Iodide (β-AgI) Surfaces: A Density Functional Theory Study
Author(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]
Journal title :
The Journal of Physical Chemistry C
Abbreviated title :
J. Phys. Chem. C
Volume number :
122
Pages :
26401-26408
Publisher :
ACS
Publication date :
2018-10-26
English keyword(s) :
Monolayers
Iodine
Adsorption
Surface interactions
Molecules
Iodine
Adsorption
Surface interactions
Molecules
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
English abstract : [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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Administrative institution(s) :
ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille
CNRS
Centrale Lille
Univ. Artois
Université de Lille
Collections :
Research team(s) :
Modélisation et spectroscopies (MODSPEC)
Submission date :
2019-09-25T15:07:00Z
2021-03-22T14:57:01Z
2021-03-22T14:57:01Z