Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations
Tarek Ayadi, Michaël Badawi, Laurent Cantrel, Sébastien Lebègue∥
Abstract
Ab initio calculations have been carried out to investigate in detail the effect of potential inhibiting species (CO, H 2 O, CH 3 Cl and Cl 2 ) on the adsorption of iodine species (I 2 and CH 3 I) in silver-exchanged zeolites of different Si/Al ratios and structures.
Topics & Concepts
IodineAdsorptionAb initioChemistryComputational chemistryAb initio quantum chemistry methodsPhysical chemistryInorganic chemistryMaterials scienceMoleculeOrganic chemistryCovalent Organic Framework ApplicationsMetal-Organic Frameworks: Synthesis and ApplicationsRadioactive element chemistry and processing