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Abstract
Management of radioactive noble gases, i.e., Xe and Kr, needs special attention in the context of nuclear fuel reprocessing and postulated severe accident scenarios. Entrapment of these species in suitable matrix is generally difficult since Xe and Kr do not form bonds with substrates (physisorbed by van der Waals interactions) due to their chemical inertness. In recent years metal–organic frameworks (MOFs) are being actively discussed for adsorption/separation of various gases including noble gases. MOFs are considered superior in such applications owing to their high intake capacity, better selectivity and also the possibility of tuning the chemical properties by varying organic linkers or metal atoms. Theoretical modeling of MOFs and tailoring their properties appropriately for noble gas adsorption/separation are potentially useful to identify suitable candidates. In this regard, we investigate the binding energies of Xe and Kr in the well-known M-MOF-74 employing computer simulations. To understand th...
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