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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Charge redistribution mechanisms of ceria reduction
O Hellman1, N V Skorodumova, S I Simak
1Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden.
Abstract:
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.
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