Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations

Nathan Thompson; Simon Middleburgh; Lee Evitts; Matthew Gilbert; Martin Sennett; Neil Hyatt

doi:10.1016/j.jnucmat.2020.152476

Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations

Nathan Thompson
, Simon Middleburgh
, Lee Evitts
, Matthew Gilbert
, Martin Sennett
, Neil Hyatt

School of Computer Science & Engineering

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Article number	152476
Journal	Journal of Nuclear Materials
Volume	542
Early online date	29 Aug 2020
DOIs	https://doi.org/10.1016/j.jnucmat.2020.152476
Publication status	Published - 15 Dec 2020

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U2O7_EXAFS_DFT_Final_UpdateAccepted author manuscript, 444 KB

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title = "Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations",

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.",

author = "Nathan Thompson and Simon Middleburgh and Lee Evitts and Matthew Gilbert and Martin Sennett and Neil Hyatt",

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AU - Thompson, Nathan

AU - Middleburgh, Simon

AU - Evitts, Lee

AU - Gilbert, Matthew

AU - Sennett, Martin

AU - Hyatt, Neil

PY - 2020/12/15

Y1 - 2020/12/15

N2 - 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.

AB - 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.

U2 - 10.1016/j.jnucmat.2020.152476

DO - 10.1016/j.jnucmat.2020.152476

M3 - Article

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VL - 542

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JF - Journal of Nuclear Materials

M1 - 152476

ER -

Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations

Abstract

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