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Issue 45, 2018
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Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

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Abstract

The atomic-scale picture of the proton conduction in Y-doped BaZrO3 has theoretically been investigated using first-principles calculations on the basis of the nudged elastic band (NEB) method and the kinetic Monte Carlo (KMC) method. In this crystal, protons mainly reside around Y dopants due to the electrostatic attractive interaction between the dopants and protons, which is well known as proton trapping. In the case of the typical doping level x ∼ 0.2 in BaZr1−xYxO3−δ, the existence of Y–Y–Y triplets with a triangular configuration is an origin of the strong proton-trapping effect, in which protons are transferred in an oscillatory manner between two adjacent sites. The proton conduction behavior is however different from the conventional mechanism of trapping & detrapping applicable only to the case of dilute doping. At the typical doping level with dense dopants, protons preferentially migrate along the three-dimensional network of Y dopants throughout the crystal without detrapping. The preferential conduction pathways moderate the strong trapping effect of dense dopants, resulting in a minor reduction of the proton diffusivity and mobility in highly doped BaZrO3.

Graphical abstract: Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

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Publication details

The article was received on 26 Aug 2018, accepted on 16 Oct 2018 and first published on 18 Oct 2018


Article type: Paper
DOI: 10.1039/C8TA08283A
Citation: J. Mater. Chem. A, 2018,6, 22721-22730

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    Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

    K. Toyoura, W. Meng, D. Han and T. Uda, J. Mater. Chem. A, 2018, 6, 22721
    DOI: 10.1039/C8TA08283A

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