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- W2947290014 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." @default.
- W2947290014 created "2019-06-07" @default.
- W2947290014 creator A5025062191 @default.
- W2947290014 creator A5084735644 @default.
- W2947290014 date "2019-05-30" @default.
- W2947290014 modified "2023-10-13" @default.
- W2947290014 title "Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)" @default.
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- W2947290014 doi "https://doi.org/10.3390/nano9060816" @default.
- W2947290014 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6631208" @default.
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- W2947290014 hasPublicationYear "2019" @default.
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