Title :

Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite

Author(s) :

Chebbi, Mouheb [Auteur]
Chibani, Siwar [Auteur]
Paul, Jean-Francois [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Cantrel, Laurent [Auteur]
Badawi, Michael [Auteur]

Journal title :

Microporous and Mesoporous Materials

Volume number :

239

Pages :

111-122

Publisher :

Elsevier

Publication date :

2017-02

English keyword(s) :

I2
CH3I
CO
Cl2
CH3Cl
NO
Inhibition
Adsorption energy
Zeolite

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

Using periodic dispersion-corrected DFT calculations, the effect of potential inhibiting species (H2O, NO, CO, CH3Cl and Cl2) on the adsorption of iodine species (I2, CH3I) has been investigated over different monovalent ...
Show more >Using periodic dispersion-corrected DFT calculations, the effect of potential inhibiting species (H2O, NO, CO, CH3Cl and Cl2) on the adsorption of iodine species (I2, CH3I) has been investigated over different monovalent (H, Li, Na, K, Rb, Cs, Cu and Ag) cation-exchanged faujasite. We have found out that van der Waals interactions play an important role and can contribute up to about 50% of the total adsorption energy for the alkaline series. Both computed adsorption energies at 0 K and adsorption enthalpies for temperatures ranging from 298 to 523 K highlight the following points: (i) CO and H2O have been identified as the most important inhibiting species; (ii) Hard cations such as H+ or Li+ are very sensitive to water whereas soft cations such as Cu+ and Ag+ can strongly adsorb I2 and CH3I. Therefore, Ag-FAU appears to be the most promising adsorbent in presence of all contaminants, except CO which can inhibit the adsorption of I2. These findings can help to improve the filtering devices used in nuclear plants to avoid the release of radioactive iodine in case of severe accident.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

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Modélisation et spectroscopies (MODSPEC)

Submission date :

2019-09-25T14:05:09Z
2021-03-29T11:13:54Z