Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite
| Autor: | Laurent Cantrel, Jean-François Paul, Mouheb Chebbi, Michael Badawi, Siwar Chibani |
|---|---|
| Přispěvatelé: | Laboratoire de Chimie et Physique - Approche Multi-échelle des Milieux Complexes (LCP-A2MC), Université de Lorraine (UL), Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille, PSN-RES, Institut de Radioprotection et de Sûreté Nucléaire (IRSN), ANR-11-RSNR-0013-01, Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Pôle Sûreté Nucléaire - Recherche en sûreté (IRSN/PSN-RES) |
| Rok vydání: | 2017 |
| Předmět: |
Cl2
Inorganic chemistry chemistry.chemical_element Adsorption energy 02 engineering and technology Trapping engineering.material 010402 general chemistry Iodine 01 natural sciences NO symbols.namesake Adsorption CH3I I2 General Materials Science Zeolite Inhibition [PHYS]Physics [physics] Chemistry General Chemistry Contamination Faujasite 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences CO CH3Cl Mechanics of Materials symbols engineering van der Waals force 0210 nano-technology |
| Zdroj: | Microporous and Mesoporous Materials Microporous and Mesoporous Materials, Elsevier, 2017, 239, pp.111-122. ⟨10.1016/j.micromeso.2016.09.047⟩ Microporous and Mesoporous Materials, 2017, 239, pp.111-122. ⟨10.1016/j.micromeso.2016.09.047⟩ |
| ISSN: | 1387-1811 |
| DOI: | 10.1016/j.micromeso.2016.09.047 |
| Popis: | International audience; 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. © 2016 Elsevier Inc. |
| Databáze: | OpenAIRE |
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