Abstract
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.
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 language | English |
|---|---|
| Article number | 045112 |
| Pages (from-to) | 1-8 |
| Number of pages | 7 |
| Journal | Journal of Applied Physics |
| Volume | 128 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 28 Jul 2020 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)