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Data for 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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Walton, Richard I. (2023) Data for Order and disorder in cerium-rich ceria-zirconia solid solutions revealed from reverse Monte Carlo analysis of neutron and X-ray total scattering. [Dataset]
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ch-220223-wrap-change--data_22022023.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (178Kb) |
Official URL: http://wrap.warwick.ac.uk/173752
Abstract
A reverse Monte Carlo (RMC) analysis of neutron and X-ray total scattering data from two ceria-zirconia samples of composition Ce0.75Zr0.25O2 is performed to analyse the distribution of cations and to examine the possibility of oxide-ion disorder. For the first material, heated in air under moderate conditions (800 oC), the structure is a single-phase solid-solution with the statistical distribution of cations, but local tetragonal symmetry is found, consistent with the different coordination preferences of Ce and Zr. For the second material, heated under H2 at 1050 oC followed by re-oxidation at 400 oC, the structure shows 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 neighbours 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: | Dataset | |||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||
Type of Data: | acsii | |||||||||
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 | |||||||||
Publisher: | University of Warwick, Department of Chemistry | |||||||||
Official Date: | 20 February 2023 | |||||||||
Dates: |
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Status: | Not Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Media of Output (format): | .txt | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Date of first compliant deposit: | 25 February 2023 | |||||||||
Date of first compliant Open Access: | 14 March 2023 | |||||||||
RIOXX Funder/Project Grant: |
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