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Issue 23, 2018
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Influence of Ce3+ polarons on grain boundary space-charge in proton conducting Y-doped BaCeO3

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Abstract

Defect segregation and space-charge formation were investigated for a (0 2 1)[1 0 0] symmetric tilt grain boundary in Y-doped BaCeO3. Density functional theory calculations according to the PBE+U formalism were used to calculate segregation energies for protons, oxygen vacancies and Y-acceptor dopants from the bulk to the grain boundary core. Defect concentration and potential profiles across the grain boundary were obtained from thermodynamic space-charge models. Oxygen vacancies were found to exhibit a particularly exothermic segregation energy of up to −1.66 eV while protons exhibited segregation energies in the range of −0.47 eV to −0.93 eV. The grain boundary was determined to be predominated by protons below 800 K in 3% H2O and the corresponding space-charge potential was 0.4–0.7 V under the Mott–Schottky approximation. The role of electronic defects in the space-charge properties was evaluated, and it was substantiated that electron conduction along the grain boundary could become evident under reducing conditions.

Graphical abstract: Influence of Ce3+ polarons on grain boundary space-charge in proton conducting Y-doped BaCeO3

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Publication details

The article was received on 09 Jan 2018, accepted on 16 Apr 2018 and first published on 04 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP00168E
Citation: Phys. Chem. Chem. Phys., 2018,20, 16209-16215
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    Influence of Ce3+ polarons on grain boundary space-charge in proton conducting Y-doped BaCeO3

    J. M. Polfus, M. Pishahang and R. Bredesen, Phys. Chem. Chem. Phys., 2018, 20, 16209
    DOI: 10.1039/C8CP00168E

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