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Title: Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: A first-principles study
Authors: Toyoura, Kazuaki  kyouindb  KAKEN_id  orcid (unconfirmed)
Meng, Weijie
Han, Donglin  kyouindb  KAKEN_id  orcid (unconfirmed)
Uda, Tetsuya  kyouindb  KAKEN_id
Author's alias: 豊浦, 和明
韓, 東麟
宇田, 哲也
Issue Date: 18-Oct-2018
Publisher: Royal Society of Chemistry
Journal title: Journal of Materials Chemistry A
Volume: 6
Issue: 45
Start page: 22721
End page: 22730
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.
Rights: This is the accepted manuscript of the article, which has been published in final form at
The full-text file will be made open to the public on 18 October 2019 in accordance with publisher's 'Terms and Conditions for Self-Archiving'.
This is not the published version. Please cite only the published version.
DOI(Published Version): 10.1039/c8ta08283a
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