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- W4213239341 abstract "Abstract A detailed investigation of the reaction mechanism for UO 2 reacting with F 2 to form UF 6 is performed by using density functional theory (DFT). We divide the whole reaction chain into four main steps, UO 2 +F 2 →UO 2 F 2 , UO 2 F 2 +F 2 →UO 2 F 4 , UO 2 F 4 →UF 4 +O 2 and UF 4 +F 2 →UF 6 . Contrary to what has been mostly expected that F 2 molecule should directly replace two O atoms in UO 2 molecule, two F 2 atoms actually combine with UO 2 successively in the first two steps. The third step is relatively complex and one F atom in UO 2 F 4 molecule plays a key role of carrying an O atomclose to the other O atom. In last step, F-F bond in F 2 molecule fractures and two F atoms are bonding with U atom in UF 4 molecule successively. Spin-flip appears in two elementary reactions owing to the existence of heavy atom U." @default.
- W4213239341 created "2022-02-24" @default.
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- W4213239341 date "2022-01-14" @default.
- W4213239341 modified "2023-10-16" @default.
- W4213239341 title "Investigation of the Reaction Path from UO2 to UF6 using Density-functional Theory" @default.
- W4213239341 doi "https://doi.org/10.21203/rs.3.rs-1056817/v1" @default.
- W4213239341 hasPublicationYear "2022" @default.
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