Technetium encapsulation by a nanoporous complex oxide 12CaO•7Al2O3 (C12A7)
File(s)
Published version
Author(s)
Kuganathan, Navaratnarajah
Chroneos, Alexander
Type
Journal Article
Abstract
Technetium (99Tc) is an important long-lived radionuclide released from various activities including nuclear waste processing, nuclear accidents and atmospheric nuclear weapon testing. The removal of 99Tc from the environment is a challenging task, and chemical capture by stable ceramic host systems is an efficient strategy to minimise the hazard. Here we use density functional theory with dispersion correction (DFT+D) to examine the capability of the porous inorganic framework material C12A7 that can be used as a filter material in different places such as industries and nuclear power stations to encapsulate Tc in the form of atoms and dimers. The present study shows that both the stoichiometric and electride forms of C12A7 strongly encapsulate a single Tc atom. The electride form exhibits a significant enhancement in the encapsulation. Although the second Tc encapsulation is also energetically favourable in both forms, the two Tc atoms prefer to aggregate, forming a dimer.
Date Issued
2019-05-30
Date Acceptance
2019-05-29
Citation
Nanomaterials, 2019, 9 (6)
ISSN
2079-4991
Publisher
MDPI AG
Journal / Book Title
Nanomaterials
Volume
9
Issue
6
Copyright Statement
© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
License URL
Subjects
C12A7
DFT
electride
encapsulation
technetium
Publication Status
Published
Article Number
816