<i>Ab initio</i> molecular dynamics investigation of the co-adsorption of iodine species with CO and H<sub>2</sub>O in silver-exchanged chabazite-Reference-Cited by-同舟云学术

Ab initio molecular dynamics investigation of the co-adsorption of iodine species with CO and H₂O in silver-exchanged chabazite

Published:2022 Issue:40 Volume:24 Page:24992-24998
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ayadi Tarek¹^ORCID,Lebègue Sébastien¹^ORCID,Badawi Michael¹^ORCID

Affiliation:

1. Laboratoire de Physique et Chimie Théoriques (LPCT, UMR CNRS UL 7019), Université de Lorraine, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, Cedex, France

Abstract

In the field of nuclear energy, there is particular interest for the trapping of harmful iodine species (I2 and CH3I) that could be released during a nuclear accident, due to their dangereous impact on the human metabolic processes and on nature.

Funder

Grand Équipement National De Calcul Intensif

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP02267B

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