Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7)
Technetium (<sup>99</sup>Tc) is an important long-lived radionuclide released from various activities including nuclear waste processing, nuclear accidents and atmospheric nuclear weapon testing. The removal of <sup>99</sup>Tc from the environment is a challenging task, and c...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-05-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/9/6/816 |
| _version_ | 1819213331645333504 |
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| author | Navaratnarajah Kuganathan Alexander Chroneos |
| author_facet | Navaratnarajah Kuganathan Alexander Chroneos |
| author_sort | Navaratnarajah Kuganathan |
| collection | DOAJ |
| description | Technetium (<sup>99</sup>Tc) is an important long-lived radionuclide released from various activities including nuclear waste processing, nuclear accidents and atmospheric nuclear weapon testing. The removal of <sup>99</sup>Tc 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. |
| first_indexed | 2024-12-23T06:57:10Z |
| format | Article |
| id | doaj.art-09d1f15597fb4aba9d4cddd86a23541a |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-12-23T06:57:10Z |
| publishDate | 2019-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-09d1f15597fb4aba9d4cddd86a23541a2022-12-21T17:56:17ZengMDPI AGNanomaterials2079-49912019-05-019681610.3390/nano9060816nano9060816Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7)Navaratnarajah Kuganathan0Alexander Chroneos1Department of Materials, Imperial College London, London SW7 2AZ, UKDepartment of Materials, Imperial College London, London SW7 2AZ, UKTechnetium (<sup>99</sup>Tc) is an important long-lived radionuclide released from various activities including nuclear waste processing, nuclear accidents and atmospheric nuclear weapon testing. The removal of <sup>99</sup>Tc 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.https://www.mdpi.com/2079-4991/9/6/816technetiumDFTencapsulationC12A7electride |
| spellingShingle | Navaratnarajah Kuganathan Alexander Chroneos Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) Nanomaterials technetium DFT encapsulation C12A7 electride |
| title | Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_full | Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_fullStr | Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_full_unstemmed | Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_short | Technetium Encapsulation by A Nanoporous Complex Oxide 12CaO•7Al<sub>2</sub>O<sub>3</sub> (C12A7) |
| title_sort | technetium encapsulation by a nanoporous complex oxide 12cao•7al sub 2 sub o sub 3 sub c12a7 |
| topic | technetium DFT encapsulation C12A7 electride |
| url | https://www.mdpi.com/2079-4991/9/6/816 |
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