Encapsulation of volatile fission products in a two-dimensional dicalcium nitride electride
File(s)
Accepted version
Author(s)
Kuganathan, Navaratnarajah
Chroneos, Alexander
Grimes, Robin W
Type
Journal Article
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.
Date Issued
2020-07-28
Date Acceptance
2020-07-13
Citation
Journal of Applied Physics, 2020, 128 (4), pp.045112-045112
ISSN
0021-8979
Publisher
AIP Publishing
Start Page
045112
End Page
045112
Journal / Book Title
Journal of Applied Physics
Volume
128
Issue
4
Copyright Statement
© 2020 Author(s). This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Appl. Phys. 128, 045112 (2020); https://doi.org/10.1063/5.0018468
Identifier
https://aip.scitation.org/doi/10.1063/5.0018468
Subjects
Applied Physics
01 Mathematical Sciences
02 Physical Sciences
09 Engineering
Publication Status
Published
Date Publish Online
2020-07-28