2020 Fiscal Year Final Research Report
Evaluation of Dopant Configuration and Lattice Energy in Proton Conducting Oxides
| Project/Area Number |
19K23577
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Multi-year Fund |
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| Review Section |
0401:Materials engineering, chemical engineering, and related fields
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| Research Institution | Tohoku University (2020)
Kyushu University (2019) |
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Principal Investigator |
Fujisaki Takaya 東北大学, 多元物質科学研究所, 学術研究員 (30846564)
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| Project Period (FY) |
2019-08-30 – 2021-03-31
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| Keywords | 第一原理計算 / クラスター展開法 |
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| Outline of Final Research Achievements |
This study focuses on proton-conducting oxides that can be applied as electrolytes in steam electrolysis and fuel cells. This is a perovskite structure with some trivalent cations added. The positions of the cations at finite temperatures were investigated by density functional theory and cluster expansion and Monte Carlo simulation, and it was shown that they do not form clusters but are isolated at around 1300 ℃.
In addition, a new collaboration with a research group at Tohoku University was started, and the effect of the position of the trivalent cation on the bulk modulus was clarified. This research was awarded the Best Presentation Award at the 33rd Autumn Symposium of the Ceramic Society of Japan.
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| Free Research Field |
プロトン伝導性酸化物
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| Academic Significance and Societal Importance of the Research Achievements |
燃料電池の電解質に応用可能なプロトン伝導性酸化物の物性を、原子スケールから理解するためには、コンピュータを使った理論的研究手法が欠かせない。この手法を実施する上で、「原子配置に依存したプロトン伝導体の静電ポテンシャルの和が、理論計算で最小であれば、その原子配置は実験的にも再現されるべきである」との認識は研究者コミュニティーの間で半ば常識となっていた。しかしながら、申請者は密度汎関数理論(DFT)とクラスターエクスパンション・モンテカルロ(CEMC)法を用いることで、上記の常識は必ずしも当てはまらないことを示唆することが出来た。
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