Title :

Capture of Iodine Species in MIL-53(Al), MIL-120(Al), and HKUST-1(Cu) Periodic DFT and Ab-Initio Molecular Dynamics Studies

Author(s) :

Chibani, Siwar [Auteur]
Chiter, Fatah [Auteur]
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

Volume number :

121

Pages :

25283-25291

Publication date :

2017-10-27

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

The potential use of three metal–organic frameworks (MIL-53(Al), MIL-120(Al) and HKUST-1(Cu)) to adsorb iodine species (I2 and ICH3), which can be released during a severe nuclear accident, is investigated using periodic ...
Show more >The potential use of three metal–organic frameworks (MIL-53(Al), MIL-120(Al) and HKUST-1(Cu)) to adsorb iodine species (I2 and ICH3), which can be released during a severe nuclear accident, is investigated using periodic dispersion density functional theory for the first time. Competitive adsorption of iodine in the presence of water molecules is also characterized for the hydrophilic HKUST-1(Cu). In the first step, we have found that the absolute values of interaction energies of I2 and ICH3 are higher in the hydrated form of HKUST-1(Cu) than in the dehydrated one, which is of very high interest for iodine trapping. In a second stage, iodine species are strongly adsorbed in MIL-53(Al) than in MIL-120(Al) and HKUST-1(Cu) MOFs and therefore this material could potentially trap iodine compounds. Moreover, we study the influence of the functionalization of the MIL-53(Al) organic linkers on the adsorption behavior of iodine and it turns out that the substitutions does not present a significant effect for this purpose. The factors governing the interaction energies between iodine (I2 and ICH3) and MOF structures are analyzed and the important role of van der Waals interactions in these materials is highlighted.Show less >

Language :

Anglais

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 :

2019-09-25T14:06:47Z