Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel
A promising way to recover spent nuclear fuel (SNF) is the method of extracting transuranium compounds from molten salt, which makes it possible to obtain a partial separation between transuranium compounds and lanthanides. This work is devoted to the quantum mechanical study of changes in the struc...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2023-01-01
|
| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | https://doiserbia.nb.rs/img/doi/0352-5139/2023/0352-51392300038G.pdf |
| _version_ | 1797393680202465280 |
|---|---|
| author | Galashev Alexander Y. Vorob’ev Alexey S. Zaikov Yuri P. |
| author_facet | Galashev Alexander Y. Vorob’ev Alexey S. Zaikov Yuri P. |
| author_sort | Galashev Alexander Y. |
| collection | DOAJ |
| description | A promising way to recover spent nuclear fuel (SNF) is the method of extracting transuranium compounds from molten salt, which makes it possible to obtain a partial separation between transuranium compounds and lanthanides. This work is devoted to the quantum mechanical study of changes in the structure, energy and electronic properties of the main SNF component, uranium dioxide, upon the removal of oxygen from the system. The influence of the considered properties on the substitution of uranium by plutonium is also studied at a ratio, of the number of plutonium atoms to uranium atoms, of 1:7 and 1:3. The removal of oxygen leads to a narrowing of the band gap up to the transition to a conductive state at a ratio of uranium to oxygen of 2:3. The band gap narrows and metallization sets in even when uranium is replaced by plutonium. A two-stage UO2 metallization scheme based on lithium reduction and direct (electronic) reduction is proposed. |
| first_indexed | 2024-03-09T00:07:18Z |
| format | Article |
| id | doaj.art-874e8b0ca1a649468580a5d37fe97e2d |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-03-09T00:07:18Z |
| publishDate | 2023-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-874e8b0ca1a649468580a5d37fe97e2d2023-12-12T13:08:18ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212023-01-0188111125113410.2298/JSC230213038G0352-51392300038GQuantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuelGalashev Alexander Y.0https://orcid.org/0000-0002-2705-1946Vorob’ev Alexey S.1https://orcid.org/0000-0001-7174-4996Zaikov Yuri P.2https://orcid.org/0000-0001-6138-3955Institute of High Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, Yekaterinburg, RussiaInstitute of High Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, Yekaterinburg, RussiaInstitute of High Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, Yekaterinburg, RussiaA promising way to recover spent nuclear fuel (SNF) is the method of extracting transuranium compounds from molten salt, which makes it possible to obtain a partial separation between transuranium compounds and lanthanides. This work is devoted to the quantum mechanical study of changes in the structure, energy and electronic properties of the main SNF component, uranium dioxide, upon the removal of oxygen from the system. The influence of the considered properties on the substitution of uranium by plutonium is also studied at a ratio, of the number of plutonium atoms to uranium atoms, of 1:7 and 1:3. The removal of oxygen leads to a narrowing of the band gap up to the transition to a conductive state at a ratio of uranium to oxygen of 2:3. The band gap narrows and metallization sets in even when uranium is replaced by plutonium. A two-stage UO2 metallization scheme based on lithium reduction and direct (electronic) reduction is proposed.https://doiserbia.nb.rs/img/doi/0352-5139/2023/0352-51392300038G.pdfgeometric and band structuresoxidesplutoniumsnf recoveryspectrum of electronic statesuranium |
| spellingShingle | Galashev Alexander Y. Vorob’ev Alexey S. Zaikov Yuri P. Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel Journal of the Serbian Chemical Society geometric and band structures oxides plutonium snf recovery spectrum of electronic states uranium |
| title | Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel |
| title_full | Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel |
| title_fullStr | Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel |
| title_full_unstemmed | Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel |
| title_short | Quantum-mechanical study of the electronic properties of UxPuyOz compounds formed during the recovery of spent nuclear fuel |
| title_sort | quantum mechanical study of the electronic properties of uxpuyoz compounds formed during the recovery of spent nuclear fuel |
| topic | geometric and band structures oxides plutonium snf recovery spectrum of electronic states uranium |
| url | https://doiserbia.nb.rs/img/doi/0352-5139/2023/0352-51392300038G.pdf |
| work_keys_str_mv | AT galashevalexandery quantummechanicalstudyoftheelectronicpropertiesofuxpuyozcompoundsformedduringtherecoveryofspentnuclearfuel AT vorobevalexeys quantummechanicalstudyoftheelectronicpropertiesofuxpuyozcompoundsformedduringtherecoveryofspentnuclearfuel AT zaikovyurip quantummechanicalstudyoftheelectronicpropertiesofuxpuyozcompoundsformedduringtherecoveryofspentnuclearfuel |