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Charge Redistributi...
Charge Redistribution Mechanisms of Ceria Reduction
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- Hellman, Olle (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Skorodumova, Natalia V. (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori,Royal Institute Technology
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- Simak, Sergey (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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(creator_code:org_t)
- American Physical Society, 2012
- 2012
- Engelska.
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Ingår i: Physical Review Letters. - : American Physical Society. - 0031-9007 .- 1079-7114. ; 108:13, s. 135504-
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Abstract
Ämnesord
Stäng
- 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
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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