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Issue 13, 2011
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A DFT+U study of defect association and oxygen migration in samarium-doped ceria

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Abstract

A specialized genetic algorithm (GA) is used to search the structural space of samarium-doped ceria (SDC) for the most energetically stable configurations which will predominate in low temperature fuel cells. A systematic investigation of all configurations of 3.2% SDC and a GA investigation of 6.6% SDC are presented for the first time at the DFT+U level of theory. It was found that Sm atoms prefer to occupy the nearest neighbor (NN) position relative to the oxygen vacancy at 3.2%, while at 6.6%, a balance exists between various Sm–vacancy interactions and the vacancies prefer to be separated by ∼6 Å. Also, the migration barriers for oxygen diffusion are calculated amongst the best structures in 3.2% and 6.6% SDC and are found to be comparable to the barriers in Gd-doped ceria at the DFT+U level of theory. While the migration calculations provide insight on the oxygen diffusion mechanism in this material, the favored configurations from our GA enable future research on concentrated SDC and contribute to the atomistic understanding of the influence of dopant–vacancy and vacancy–vacancy interactions on ionic conductivity.

Graphical abstract: A DFT+U study of defect association and oxygen migration in samarium-doped ceria

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Publication details

The article was received on 06 Oct 2010, accepted on 25 Jan 2011 and first published on 24 Feb 2011


Article type: Paper
DOI: 10.1039/C0CP02062A
Citation: Phys. Chem. Chem. Phys., 2011,13, 6116-6124
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    A DFT+U study of defect association and oxygen migration in samarium-doped ceria

    A. Ismail, J. Hooper, J. B. Giorgi and T. K. Woo, Phys. Chem. Chem. Phys., 2011, 13, 6116
    DOI: 10.1039/C0CP02062A

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