Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce2Zr2O8: study based on oxygen vacancy formation energy computations. Issue 26 (6th June 2022)

• Record Type: Journal Article
• Authors: Hirai, Hirotoshi; Jinnouchi, Ryosuke
• Is Part Of: RSC advances. Volume 12:Issue 26(2022)
• Page Start: 16717
• Page End: 16722
• Publication Date: 2022-06-06
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2ra02419e
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Oxygen vacancy formation of κ-Ce2 Zr2 O8 . Abstract : This study clarified the mechanisms of the temperature-dependent oxygen absorption/release properties and appearance of the intermediate phase for κ-Ce2 Zr2 O8, 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.