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

Research output: Contribution to journalArticle

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.
Original languageEnglish
Article number045112
Pages (from-to)1-8
Number of pages7
JournalJournal of Applied Physics
Volume128
Issue number4
DOIs
Publication statusPublished - 28 Jul 2020

Bibliographical note

Copyright © and Moral Rights are retained by the author(s) and/ or other copyright owners. A copy can be downloaded for personal non-commercial research or study, without prior permission or charge. This item cannot be reproduced or quoted extensively from without first obtaining permission in writing from the copyright holder(s). The content must not be changed in any way or sold commercially in any format or medium without the formal permission of the copyright holders.

This document is the author’s post-print version, incorporating any revisions agreed during the peer-review process. Some differences between the published version and this version may remain and you are advised to consult the published version if you wish to cite from it.

Fingerprint Dive into the research topics of 'Encapsulation of volatile fission products in a two-dimensional dicalcium nitride electride'. Together they form a unique fingerprint.

  • Cite this