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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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-01-01
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| Series: | Nuclear Engineering and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S173857332400367X |
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| Summary: | 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. |
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| ISSN: | 1738-5733 |