Summer, A. orcid.org/0009-0001-6670-2350, Playford, H.Y. orcid.org/0000-0001-5445-8605, Owen, L.R. orcid.org/0000-0003-2311-3908 et al. (4 more authors) (2023) Order and disorder in cerium-rich ceria-zirconia solid solutions revealed from reverse Monte Carlo analysis of neutron and x-ray total scattering. APL Materials, 11 (3). 031113. ISSN 2166-532X
Abstract
A reverse Monte Carlo analysis of neutron and x-ray total scattering data from two ceria-zirconia samples of composition Ce0.75Zr0.25O2 is performed to analyze the distribution of cations and to examine the possibility of oxide-ion disorder. For the first material, heated in air under moderate conditions (800 °C), the structure is a single-phase solid-solution with the statistical distribution of cations, but a local tetragonal symmetry is found, consistent with the different coordination preferences of Ce and Zr. For the second material, heated under H2 at 1050 °C followed by reoxidation at 400 °C, the structure shows a considerable disorder, with evidence for oxygen interstitials (Frenkel-ion defects) and a non-statistical distribution of cations with significantly higher concentrations of like–like cation nearest neighbors, highlighting the existence of cation-rich nano-domains. The results highlight the dynamic nature of this solid-solution, with structural evolution upon thermal treatment, which is of relevance to understanding its stability under redox catalytic conditions in practical applications.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CCBY) license (http://creativecommons.org/licenses/by/4.0/). |
Keywords: | Crystal structure; Materials heat treatment; Neutron scattering; Atomic structure; Transition metal oxides; Stoichiometry; Catalysts and Catalysis |
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) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 19 Jan 2024 15:54 |
Last Modified: | 19 Jan 2024 15:54 |
Status: | Published |
Publisher: | AIP Publishing |
Refereed: | Yes |
Identification Number: | 10.1063/5.0139567 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:207588 |