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Corrosion modelling of spent fuel - adsorption of O, O2, H2O and H2O2 to the UO2 surface

Abstract : Corrosion of nuclear fuel (UO2) leads to the formation of higher-order oxides up to U3O8. In order to study this oxidation, we investigate the adsorption of the O atom and oxygen-containing molecules (O2, H2O, H2O2) on the three most stable UO2 sur- faces ((111), (110), and (100)). The calculations are performed within DFT, using PBE+U including spin-orbit coupling and taking into account the non-collinear 3k (transverse) magnetic ground state. Dissociative adsorption is found for H2O and H2O2 on the (111) and (100) UO2 surfaces respectively, forming hydroxyl groups on the surface. Adsorption on the UO2 surface lowers the barrier to dissociation of O2. Defect formation energy is calculated for interstitial oxygen, up to several layers into the material starting from the surface. Diffusion energy barriers are presented. Adsorption energies are also studied as a function of temperature and partial pressure.
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https://hal-cnrs.archives-ouvertes.fr/hal-03753003
Contributor : Gianguido Baldinozzi Connect in order to contact the contributor
Submitted on : Wednesday, August 17, 2022 - 4:54:45 PM
Last modification on : Friday, August 19, 2022 - 3:25:27 AM

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  • HAL Id : hal-03753003, version 1

Citation

Ine Arts, Rolando Saniz, Selma B. Mayda, Gregory Leinders, Gianguido Baldinozzi, et al.. Corrosion modelling of spent fuel - adsorption of O, O2, H2O and H2O2 to the UO2 surface. PSI-K CONFERENCE 2022, Aug 2022, Lausanne, Switzerland. ⟨hal-03753003⟩

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