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

Ysgol Cyfrifiadureg a Pheirianneg

AWE Plc
University of Sheffield

Allbwn ymchwil: Cyfraniad at gyfnodolyn › Erthygl › adolygiad gan gymheiriaid

155 Wedi eu Llwytho i Lawr (Pure)

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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.

Iaith wreiddiol	Saesneg
Rhif yr erthygl	152476
Cyfnodolyn	Journal of Nuclear Materials
Cyfrol	542
Dyddiad ar-lein cynnar	29 Awst 2020
Dynodwyr Gwrthrych Digidol (DOIs)	https://doi.org/10.1016/j.jnucmat.2020.152476
Statws	Cyhoeddwyd - 15 Rhag 2020

Mynediad at Ddogfen

10.1016/j.jnucmat.2020.152476Trwydded: CC BY-NC-ND

U2O7_EXAFS_DFT_Final_UpdateLlawysgrif awdur wedi’i dderbyn, 444 KB

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@article{d51dd11ca7394f24af6a82f06de544cc,

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",

year = "2020",

month = dec,

day = "15",

doi = "10.1016/j.jnucmat.2020.152476",

language = "English",

volume = "542",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier BV",

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T1 - Short communication on further elucidating the structure of amorphous U2O7 by extended X-ray absorption spectroscopy and DFT simulations

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

SN - 0022-3115

VL - 542

JO - Journal of Nuclear Materials

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

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