Encapsulation of volatile fission products in a two-dimensional dicalcium nitride electride

Navaratnarajah Kuganathan, Alexander Chroneos, Robin W. Grimes

    Research output: Contribution to journalArticlepeer-review

    3 Citations (Scopus)
    33 Downloads (Pure)


    The efficient capture of volatile fission products released during spent fuel reprocessing is a crucial concern for the nuclear community. Here,
    we apply the density functional theory to examine the efficacy of a two-dimensional dicalcium nitride electride (Ca2N:ē) to encapsulate volatile
    fission products. Encapsulation is endoergic for Kr, Xe, Rb, and Cs meaning that they are not encapsulated. Conversely, strong encapsulation is
    exhibited for Br, I, and Te with respect to their atoms and dimers as reference states. The preference for Br, I, and Te encapsulation is a
    consequence of charge transfer from Ca2N:ē to form encapsulated anions. This makes the electride a promising material for the selective
    trapping of volatile Br, I, and Te.
    Original languageEnglish
    Article number045112
    Pages (from-to)1-8
    Number of pages7
    JournalJournal of Applied Physics
    Issue number4
    Publication statusPublished - 28 Jul 2020

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    ASJC Scopus subject areas

    • Physics and Astronomy(all)


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