Journal
CHEMISTRY OF MATERIALS
Volume 29, Issue 4, Pages 1518-1526Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.6b03907
Keywords
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Funding
- 69th committee on Materials Processing and Applications, University-Industry Cooperative Research Committees, Japan Society for the Promotion of Science (JSPS)
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The fundamental factors that influence the hydration of BaZrO3 (BZO) doped with trivalent cation M3+ 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 (INN). 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.
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