First-Principles Calculations for the Energetics of the Hydration Reaction of Acceptor-Doped BaZrO3

Hiroki Takahashi, Isamu Yashima, Koji Amezawa, Koichi Eguchi, Hiroshige Matsumoto, Hitoshi Takamura, Shu Yamaguchi

研究成果: ジャーナルへの寄稿記事

17 引用 (Scopus)

抄録

The fundamental factors that influence the hydration of BaZrO3 (BZO) doped with trivalent cation M3+ (Al, Sc, Ga, Y, In, and Lu) for proton conductors were investigated by means of density functional theory calculations which take the configuration of complex defects into account. The creation of oxygen vacancies is favored for Al- and Ga-doped BZOs and leads to small hydration energies with stable proton sites at the nearest neighbor (1NN). Meanwhile, Y-, In-, and Lu-doped BZOs prefer protons at the second nearest neighbor (2NN). The stability of those defects can be formulated in the context of the energies of oxygen vacancy formation and hydration. BZOs with larger dopants gain more hydration energy by structural relaxation with protons located at 2NN. By isolating the associated complex defects, it is possible to increase the negative hydration energy, which in effect improves the degree of hydration of BZOs.

元の言語英語
ページ(範囲)1518-1526
ページ数9
ジャーナルChemistry of Materials
29
発行部数4
DOI
出版物ステータス出版済み - 2 28 2017

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Hydration
Protons
Oxygen vacancies
Defects
Structural relaxation
Density functional theory
Cations
Positive ions
Doping (additives)

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

これを引用

First-Principles Calculations for the Energetics of the Hydration Reaction of Acceptor-Doped BaZrO3. / Takahashi, Hiroki; Yashima, Isamu; Amezawa, Koji; Eguchi, Koichi; Matsumoto, Hiroshige; Takamura, Hitoshi; Yamaguchi, Shu.

:: Chemistry of Materials, 巻 29, 番号 4, 28.02.2017, p. 1518-1526.

研究成果: ジャーナルへの寄稿記事

Takahashi, H, Yashima, I, Amezawa, K, Eguchi, K, Matsumoto, H, Takamura, H & Yamaguchi, S 2017, 'First-Principles Calculations for the Energetics of the Hydration Reaction of Acceptor-Doped BaZrO3', Chemistry of Materials, 巻. 29, 番号 4, pp. 1518-1526. https://doi.org/10.1021/acs.chemmater.6b03907
Takahashi, Hiroki ; Yashima, Isamu ; Amezawa, Koji ; Eguchi, Koichi ; Matsumoto, Hiroshige ; Takamura, Hitoshi ; Yamaguchi, Shu. / First-Principles Calculations for the Energetics of the Hydration Reaction of Acceptor-Doped BaZrO3. :: Chemistry of Materials. 2017 ; 巻 29, 番号 4. pp. 1518-1526.
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