The encapsulation selectivity for anionic fission products imparted by an electride
File(s)TheEncapsulationSelectivityForAnionicFission.pdf (5.58 MB)
Published version
Author(s)
Kuganathan, Navaratnarajah
Chroneos, Alexander
Grimes, Robin
Type
Journal Article
Abstract
The nanoporous oxide 12CaO•7Al2O3 (C12A7) can capture large concentrations of extra-framework species inside its nanopores, while maintaining its thermodynamical stability. Here we use atomistic simulation to predict the efficacy of C12A7 to encapsulate volatile fission products, in its stoichiometric and much more effective electride forms. In the stoichiometric form, while Xe, Kr and Cs are not captured, Br, I and Te exhibit strong encapsulation energies while Rb is only weakly encapsulated from atoms. The high electronegativities of Br, I and Te stabilize their encapsulation as anions. The electride form of C12A7 shows a significant enhancement in the encapsulation of Br, I and Te with all three stable as anions from their atom and dimer reference states. Successive encapsulation of multiple Br, I and Te as single anions in adjacent cages is also energetically favourable. Conversely, Xe, Kr, Rb and Cs are unbound. Encapsulation of homonuclear dimers (Br2, I2 and Te2) and heteronuclear dimers (CsBr and CsI) in a single cage is also unfavourable. Thus, C12A7 offers the desirable prospect of species selectivity.
Date Issued
2019-09-20
Date Acceptance
2019-09-05
Citation
Scientific Reports, 9 (1)
ISSN
2045-2322
Publisher
Nature Publishing Group
Journal / Book Title
Scientific Reports
Volume
9
Issue
1
Copyright Statement
© The Author(s) 2019. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Subjects
Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
IODINE
12CAO.7AL2O3
VOLATILE
CAPTURE
STATE
ION
0601 Biochemistry and Cell Biology
0299 Other Physical Sciences
Publication Status
Published online
Article Number
13612
Date Publish Online
2019-09-20