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

[摘要] 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-O-peroxo), uranyl units (U= O-yl) and U-O bonding. Experimental and simulated X-ray diffraction (XRD) is used to confirm the proposed structure. Crown Copyright (C) 2020 Published by Elsevier B.V. All rights reserved.

[发布日期] 2020-12-15

[关键词] U2O7;X-ray absorption;DFT;Simulation;Bonding