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Article Dans Une Revue Microporous and Mesoporous Materials Année : 2017

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

Résumé

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.
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hal-02551311 , version 1 (22-04-2020)

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M. Chebbi, S. Chibani, Jean-François Paul, Laurent Cantrel, Michael Badawi. Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite. Microporous and Mesoporous Materials, 2017, 239, pp.111-122. ⟨10.1016/j.micromeso.2016.09.047⟩. ⟨hal-02551311⟩
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