Charge Redistribution Mechanisms of Ceria Reduction

• Charge redistribution at low oxygen vacancy concentrations in ceria have been studied in the framework of the density functional theory. We propose a model to approach the dilute limit using the results of supercell calculations. It allows one to reproduce the characteristic experimentally observed behavior of composition versus oxygen pressure dependency. We show that in the dilute limit the charge redistribution is likely to be driven by a mechanism different from the one involving electron localization on cerium atoms. We demonstrate that it can involve charge localization on light element impurities.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

Ceria reduction

Cerium atoms

Charge localization

Charge redistribution

Dilute limit

Electron localizations

Light elements

Low oxygen

Oxygen pressure

Supercell calculations

TECHNOLOGY

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