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

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40 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1518-1526
Number of pages9
JournalChemistry of Materials
Issue number4
Publication statusPublished - 2017 Feb 28

ASJC Scopus subject areas

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


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