The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study
A first-principles approach based on density-functional theory has been used to investigate the corrosion resistance of alpha-U in the CO environment. Calculations show that O2 molecules spontaneously dissociate on the uranium surface, and the two O atoms formed by dissociation tend to adsorb on the...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Nuclear Engineering and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S173857332400367X |
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| author | Longxian Li Min Zhu Yan Li Yanru Ren Longfei Pu Chengxuan Peng |
| author_facet | Longxian Li Min Zhu Yan Li Yanru Ren Longfei Pu Chengxuan Peng |
| author_sort | Longxian Li |
| collection | DOAJ |
| description | A first-principles approach based on density-functional theory has been used to investigate the corrosion resistance of alpha-U in the CO environment. Calculations show that O2 molecules spontaneously dissociate on the uranium surface, and the two O atoms formed by dissociation tend to adsorb on the hole sites and bind to the surface in the form of a U–O bond to emit a large amount of heat. The CO molecules occur on the surface of uranium as a non-dissociative chemical. The mechanism of CO inhibiting the adsorption of O2 molecules stems from the fact that CO molecules occupy the optimal adsorption sites. Another inhibition mechanism, the combination of C atoms and O atoms to form bonds and consume oxygen atoms, has little effect on uranium corrosion. |
| format | Article |
| id | doaj-art-3f17cc2ad54749f8a0c24b3338795851 |
| institution | Kabale University |
| issn | 1738-5733 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Engineering and Technology |
| spelling | doaj-art-3f17cc2ad54749f8a0c24b33387958512025-01-12T05:24:32ZengElsevierNuclear Engineering and Technology1738-57332025-01-01571103120The role of CO on initial oxidation behavior of α-U(001) surface: A first principles studyLongxian Li0Min Zhu1Yan Li2Yanru Ren3Longfei Pu4Chengxuan Peng5College of Nuclear Science and Technology, Naval University of Engineering, Wuhan, 430000, ChinaCorresponding author.; College of Nuclear Science and Technology, Naval University of Engineering, Wuhan, 430000, ChinaCollege of Nuclear Science and Technology, Naval University of Engineering, Wuhan, 430000, ChinaCollege of Nuclear Science and Technology, Naval University of Engineering, Wuhan, 430000, ChinaCollege of Nuclear Science and Technology, Naval University of Engineering, Wuhan, 430000, ChinaCollege of Nuclear Science and Technology, Naval University of Engineering, Wuhan, 430000, ChinaA first-principles approach based on density-functional theory has been used to investigate the corrosion resistance of alpha-U in the CO environment. Calculations show that O2 molecules spontaneously dissociate on the uranium surface, and the two O atoms formed by dissociation tend to adsorb on the hole sites and bind to the surface in the form of a U–O bond to emit a large amount of heat. The CO molecules occur on the surface of uranium as a non-dissociative chemical. The mechanism of CO inhibiting the adsorption of O2 molecules stems from the fact that CO molecules occupy the optimal adsorption sites. Another inhibition mechanism, the combination of C atoms and O atoms to form bonds and consume oxygen atoms, has little effect on uranium corrosion.http://www.sciencedirect.com/science/article/pii/S173857332400367Xα-U(001) surfaceFirst principlesReaction mechanism |
| spellingShingle | Longxian Li Min Zhu Yan Li Yanru Ren Longfei Pu Chengxuan Peng The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study Nuclear Engineering and Technology α-U(001) surface First principles Reaction mechanism |
| title | The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study |
| title_full | The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study |
| title_fullStr | The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study |
| title_full_unstemmed | The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study |
| title_short | The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study |
| title_sort | role of co on initial oxidation behavior of α u 001 surface a first principles study |
| topic | α-U(001) surface First principles Reaction mechanism |
| url | http://www.sciencedirect.com/science/article/pii/S173857332400367X |
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