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Order and disorder in cerium-rich ceria-zirconia solid solutions revealed from reverse Monte Carlo analysis of neutron and X-ray total scattering
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Summer, Aron, Playford, Helen Y., Owen, Lewis R., Fisher, Janet M., Kolpin, Amy, Thompsett, David and Walton, Richard I. (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 . doi:10.1063/5.0139567 ISSN 2166-532X.
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Official URL: https://doi.org/10.1063/5.0139567
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.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||
Library of Congress Subject Headings (LCSH): | Cerium oxide crystals, Zirconium oxide, Theory of distributions (Functional analysis) , Diffraction, Free surfaces (Crystallography), Monte Carlo method, X-rays -- Scattering | |||||||||
Journal or Publication Title: | APL Materials | |||||||||
Publisher: | American Institute of Physics | |||||||||
ISSN: | 2166-532X | |||||||||
Official Date: | 21 March 2023 | |||||||||
Dates: |
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Volume: | 11 | |||||||||
Number: | 3 | |||||||||
Article Number: | 031113 | |||||||||
DOI: | 10.1063/5.0139567 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Date of first compliant deposit: | 15 March 2023 | |||||||||
Date of first compliant Open Access: | 27 July 2023 | |||||||||
RIOXX Funder/Project Grant: |
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