Calculation of X-ray absorption near edge structure of CeO2 using a model cluster

Suzuki, Chikashi; Tochio, T.

doi:10.1016/j.chemphys.2007.08.026

Cited by 4 publications

(3 citation statements)

References 24 publications

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“…Spectra obtained for both the Ce 4+ and Ce 3+ standards were in excellent agreement with previously reported data, displaying a characteristic double peak associated with 4f 1 5d and 4f 0 5d states for Ce 4+ and one single peak for the Ce 3+ corresponding with transitions to unoccupied 4f5d states [17][18][19][20]. Typical spectra recorded from the CeNbO 4.08 and CeNbO 4.25 compositions under ambient conditions (static air and room temperature) are shown in Fig.…”

Section: Resultssupporting

confidence: 80%

Redox chemistry of the novel fast oxide ion conductor CeNbO4+d determined through an in-situ spectroscopic technique

et al. 2011

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Section: Resultssupporting

confidence: 80%

Redox chemistry of the novel fast oxide ion conductor CeNbO4+d determined through an in-situ spectroscopic technique

et al. 2011

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“…To confirm the presence of Ce(III) centers, two representative samples decomposed at 523 K were studied by means of X-ray absorption near-edge structure (XANES) spectroscopy. Figure shows the Ce L III -edge of pure reference ceria, CL0, and CL20 samples, annealed at 523 K. The characteristic peaks, A and B, and the shoulders, C and D, reported by Suzuki et al for pure CeO 2 are present in both samples, the intensity of A and B being larger in CL0 and CL20, as previously reported for other nanotextured ceria . Both XANES difference spectra (also shown in the inset) present a weak signal at 5724 eV, which reveals a minor fraction of Ce(III) (as compared to Ce(NO 3 ) 3 spectra).…”

Section: Resultssupporting

confidence: 74%

Crystalline Ce(III)−La(III) Double Basic Carbonates: A Chemical Shortcut To Obtain Nanometric La(III)-Doped Ceria

2009

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The controlled decomposition of crystalline Ce 1-x La x (OH)CO 3 samples to give nanocrystalline Ce 1-x La x O 2-δ solid solutions is studied as a function of temperature and La(III) content. The hexagonal basic carbonates, related to the mineral bastnaesite, are shown to be suitable precursors for the obtainment of Ce(IV-III), La(III) oxides when exposed to O 2 at mild temperatures (250 °C). The oxidation of Ce(III) centers triggers the massive decomposition of the whole precursor, acting as a chemical shortcut to achieve the domain of ceria phases, at temperatures 200 °C lower than the traditional procedures. The mixed oxides exhibit higher surface areas than those obtained for traditional coprecipitation-thermal decomposition procedures, achieving values in the range of those oxides prepared by costly surfactant-assisted methods.

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“…However, many calculations about XANES or EELS with the DV‐Xα method were K‐edge or shallow L II, III edge, because the spin‐orbital split due to the relativistic effect need not be considered for these spectra. On the other hand, the relativistic DV‐Xα methods were developed and applied to f‐electron oxides 14, 15. In addition, the multiplet structure was calculated on the basis of these methods 16–21.…”

Section: Introductionmentioning

confidence: 99%

Calculation of the electronic structure of AmO₂ and Pr₆O₁₁ for XANES analysis with redox property

Suzuki

Nishi

Nakada

et al. 2009

Int J of Quantum Chemistry

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ABSTRACT:We calculated X-ray absorption near-edge structure (XANES) of Am L III of AmO 2 and Pr L III of Pr 6 O 11 using the relativistic discrete-variational (DV)-X␣ method based on the Dirac-Slater method, and compared it with the experimental spectra. These spectra were calculated on a model of ). In spite of using small cluster models, the calculated spectra were in good agreement with the experiment ones. Besides, we calculated the electronic structure of AmO 2 and Pr 6 O 11 to analyze the peak structures of XANES. From this calculation, it was found that O s, p, and f components had influence on the specific peak structures but that O d component had influence on various peak structures for AmO 2 and Pr 6 O 11 . From this result, it was suggested that the change of the electronic structure of actinide 6d and O d or f was important for actinide L III XANES corresponding to oxygen to metal ratio in the oxide nuclear fuel. On the basis of these results, we calculated the fine structures of densities of states and the transition energy from the HOMO to the white line of AmO 2 , UO 2 , and Pr 6 O 11 and investigated redox properties of Am and U in the oxide nuclear fuel with the evaluation of validity of Pr as simulant materials of Am.

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Calculation of X-ray absorption near edge structure of CeO2 using a model cluster

Cited by 4 publications

References 24 publications

Redox chemistry of the novel fast oxide ion conductor CeNbO4+d determined through an in-situ spectroscopic technique

Redox chemistry of the novel fast oxide ion conductor CeNbO4+d determined through an in-situ spectroscopic technique

Crystalline Ce(III)−La(III) Double Basic Carbonates: A Chemical Shortcut To Obtain Nanometric La(III)-Doped Ceria

Calculation of the electronic structure of AmO₂ and Pr₆O₁₁ for XANES analysis with redox property

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Calculation of X-ray absorption near edge structure of CeO2 using a model cluster

Cited by 4 publications

References 24 publications

Redox chemistry of the novel fast oxide ion conductor CeNbO4+d determined through an in-situ spectroscopic technique

Redox chemistry of the novel fast oxide ion conductor CeNbO4+d determined through an in-situ spectroscopic technique

Crystalline Ce(III)−La(III) Double Basic Carbonates: A Chemical Shortcut To Obtain Nanometric La(III)-Doped Ceria

Calculation of the electronic structure of AmO2 and Pr6O11 for XANES analysis with redox property

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Calculation of the electronic structure of AmO₂ and Pr₆O₁₁ for XANES analysis with redox property