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Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce₂Zr₂O₈: study based on oxygen vacancy formation energy computations.

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.

SUBMITTER: Hirai H

PROVIDER: S-EPMC9169551 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce2Zr2O8: study based on oxygen vacancy formation energy computations.

Hirai Hirotoshi H Jinnouchi Ryosuke R

RSC advances 20220606 26

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 ...[more]

PMID: 35754917

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Project description:The antioxidant therapy to preserve residual hearing is relatively recent, and the search for effective antioxidants is still ongoing. Though nanoceria has shown promising radical-scavenging capability, improving its antioxidant ability and the dispersion stability of its nanofluid, which is critical to the desired site, i.e., cochlea, still remains a major challenge. The objective of the present work is to study the radical-scavenging capability of poly(ethylene glycol) (PEG)-coated CeO2 and Ce0.5Zr0.5O2 nanoparticles in water and the biologically relevant fluid (PBS buffer). Nanoparticles in the size range of 4.0-9.0 nm are synthesized using the coprecipitation method and characterized using suitable techniques. The scavenging and dispersion stability of the synthesized nanofluid are analyzed using a UV-vis spectrophotometer. It is found that the addition of PEG during the synthesis process promoted the generation of finer nanoparticles with a narrow size distribution and the doping of zirconium produced a large number of defects in the crystallite structure. The PEG coating over the nanoparticles improved the dispersion stability of nanofluids without affecting their surface reactivity, and it is found to be 94 and 80% in water and PBS, respectively, at 500 μM and 60 min, which is maintained till 90 min. The highest scavenging of hydroxyl radicals by PEG-coated Ce0.5Zr0.5O2 is found to be 60%, which is significantly superior to that of CeO2. The scavenging capability is found to be increased with the concentration of nanoparticles, showing the best scavenging activity at 190 and 150 μM for PEG-coated CeO2 and Ce0.5Zr0.5O2, respectively, and the scavenging in water is at par with that of PBS, indicating that these nanoparticles are suitable to be used in sites where a biologically relevant fluid is present, e.g., the cochlea. It is proposed that PEG-coated Ce0.5Zr0.5O2 having an average size of ∼ 4 nm can be a potential antioxidant in relevant biomedical applications.

Dataset Information

Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce₂Zr₂O₈: study based on oxygen vacancy formation energy computations.

Publications

Mechanisms of temperature-dependent oxygen absorption/release and appearance of intermediate phase in κ-Ce<sub>2</sub>Zr<sub>2</sub>O<sub>8</sub>: study based on oxygen vacancy formation energy computations.

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