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Updated: Sep 6, 2025

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce2Zr2O8:
Hirotoshi Hirai1, Ryosuke Jinnouchi1
1Toyota Central R&D Labs, Inc. Yokomichi 41-1 Nagakute Aichi 480-1192 Japan hirotoshih@mosk.tytlabs.co.jp.
Abstract:
This study clarified the mechanisms of the temperature-dependent oxygen absorption/release properties and appearance of the intermediate phase for κ-Ce2Zr2O8, which is known to have a high oxygen storage/release capacity (OSC). First-principle computations revealed that the vacancy formation energies depend on the number of vacancies and can be categorized into two groups: low-energy and high-energy. The intermediate phase observed experimentally was assigned to the state after all the oxygen vacancies in the low-energy group were formed. We also found that the mechanism of the improved OSC performance by Ti substitution could be explained in terms of the vacancy formation energies.
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