2018 Fiscal Year Final Research Report
First-principles Theoretical Elucidation and Design of Active Sites in Functional Materials
| Project Area | 3D Active-Site Science |
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| Project/Area Number |
26105010
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| Research Category |
Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Osaka University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
赤木 和人 東北大学, 材料科学高等研究所, 准教授 (50313119)
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| Research Collaborator |
INAGAKI Kouji
ONO Tomoya
KIZAKI Hidetoshi
HAMAMOTO Yuji
MIYAZAKI Tsuyoshi
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| Project Period (FY) |
2014-07-10 – 2019-03-31
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| Keywords | DFT / 表面科学 / 半導体 / ドーパント / 金属 / 触媒 / 酸化物 |
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| Outline of Final Research Achievements |
In this research project, we have developed first-principles electronic structure calculation program code that can accurately and efficiently calculate local structures of materials at the atomic level, and by using it, we have clarified the relation between local atomic geometries in materials and physical and chemical properties of those materials. Local atomic geometries of materials and the relation to their functions are quite often difficult to elucidate experimentally, and therefore, roles played by our first-principles simulations are very important in this field.
Specifically, we have succeeded in clarifying the atomic structures and electronic and chemical properties of highly doped As in Si semiconductor devices, Pt single-atom catalysts supported on graphene nanoribbon in fuel cell electrodes, Mn doped in ZnSnAs2 for diluted magnetic semiconductors, Rh doped SrTiO3 for photocatalysts, X-ray induced damage in BEDT-TTF organic materials.
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| Free Research Field |
量子シミュレーション
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| Academic Significance and Societal Importance of the Research Achievements |
本研究による成果で、物質の原子レベルでの局所構造を精度よく、且つ、効率的に求めることができる第一原理電子状態計算プログラムを開発・整備するとともに、それを用いる事により、これまで未解明であった触媒や半導体、有機材料中での局所構造とその物質の持つ物性や化学的反応性の関連が明らかになり、これらの機能を発現する要因が明らかになり、燃料電池電極触媒やSi半導体、希薄磁性半導体、光触媒、メタノール合成触媒などでより望ましい性質を持つ物質をデザインする際の指針を与えることができた。
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