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Open AccessArticle

Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

1
Department of Materials, Imperial College London, London SW7 2AZ, UK
2
Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK
*
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(6), 816; https://doi.org/10.3390/nano9060816
Received: 13 May 2019 / Revised: 27 May 2019 / Accepted: 29 May 2019 / Published: 30 May 2019
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. View Full-Text
Keywords: technetium; DFT; encapsulation; C12A7; electride technetium; DFT; encapsulation; C12A7; electride
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MDPI and ACS Style

Kuganathan, N.; Chroneos, A. Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7). Nanomaterials 2019, 9, 816.

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