Thompson, N.B.A., Middleburgh, S.C., Evitts, L.J. et al. (3 more authors) (2020) Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations. Journal of Nuclear Materials, 542. 152476. ISSN 0022-3115
Abstract
The structure of amorphous U2O7 has been examined by extended x-ray absorption near edge spectroscopy (EXAFS) and modelled using density functional theory (DFT) simulations. A hybridised metastudtite-UO3 structure is proposed, consisting of peroxide bonds (O-Operoxo), uranyl units (U=Oyl) and U-O bonding. Experimental and simulated X-ray diffraction (XRD) is used to confirm the proposed structure.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 Published by Elsevier B.V. This is an author produced version of a paper subsequently published in Journal of Nuclear Materials. Uploaded in accordance with the publisher's self-archiving policy. Article available under the terms of the CC-BY-NC-ND licence (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
Keywords: | U2O7; X-ray absorption; DFT; Simulation; Bonding |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/P013600/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 22 Sep 2020 10:31 |
Last Modified: | 29 Aug 2021 00:38 |
Status: | Published |
Publisher: | Elsevier BV |
Refereed: | Yes |
Identification Number: | 10.1016/j.jnucmat.2020.152476 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:165754 |