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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

DOI: 10.1063/5.0139567 DOI Help

Authors: Aron Summer (University of Warwick) , Helen Y. Playford (ISIS Neutron and Muon Source) , Lewis R. Owen (University of Sheffield) , Janet M. Fisher (Johnson Matthey Technology Centre) , Amy Kolpin (Johnson Matthey Technology Centre) , David Thompsett (Johnson Matthey Technology Centre) , Richard I. Walton (University of Warwick)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Apl Materials , VOL 11

State: Published (Approved)
Published: March 2023
Diamond Proposal Number(s): 19053

Open Access Open Access

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.

Journal Keywords: Stoichiometry; Materials heat treatment; Catalysts and Catalysis; Crystal structure; Neutron scattering; Transition metal oxides; Atomic structure

Subject Areas: Chemistry, Materials

Instruments: I15-1-X-ray Pair Distribution Function (XPDF)

Other Facilities: Polaris at ISIS

Added On: 28/03/2023 21:35

Discipline Tags:

Physical Chemistry Catalysis Chemistry Materials Science

Technical Tags:

Scattering Total Scattering