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タイトル: | Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: A first-principles study |
著者: | Toyoura, Kazuaki https://orcid.org/0000-0001-8964-0511 (unconfirmed) Meng, Weijie Han, Donglin https://orcid.org/0000-0003-1692-8850 (unconfirmed) Uda, Tetsuya |
著者名の別形: | 豊浦, 和明 韓, 東麟 宇田, 哲也 |
発行日: | 18-Oct-2018 |
出版者: | Royal Society of Chemistry |
誌名: | Journal of Materials Chemistry A |
巻: | 6 |
号: | 45 |
開始ページ: | 22721 |
終了ページ: | 22730 |
抄録: | 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. |
著作権等: | This is the accepted manuscript of the article, which has been published in final form at https://doi.org/10.1039/C8TA08283A. 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. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 |
URI: | http://hdl.handle.net/2433/235614 |
DOI(出版社版): | 10.1039/c8ta08283a |
出現コレクション: | 学術雑誌掲載論文等 |
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