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.
|Number of pages||12|
|Publication status||Published - 30 May 2019|
Bibliographical noteThis is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
ASJC Scopus subject areas
- Chemical Engineering(all)
- Materials Science(all)