| 研究課題/領域番号 |
21F30701
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| 研究種目 |
特別研究員奨励費
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| 配分区分 | 補助金 |
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| 応募区分 | 外国 |
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| 審査区分 |
小区分28030:ナノ材料科学関連
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| 研究機関 | 信州大学 |
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研究代表者 |
古山 通久 信州大学, 先鋭領域融合研究群先鋭材料研究所, 教授(特定雇用) (60372306)
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| 研究分担者 |
VALADEZ HUERTA GERARDO 信州大学, 先鋭領域融合研究群先鋭材料研究所, 外国人特別研究員
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| 研究期間 (年度) |
2021-07-28 – 2023-03-31
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| 研究課題ステータス |
完了 (2022年度)
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| 配分額 *注記 |
2,300千円 (直接経費: 2,300千円)
2022年度: 1,100千円 (直接経費: 1,100千円)
2021年度: 1,200千円 (直接経費: 1,200千円)
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| キーワード | Neural Network Potential / Heterogeneous Catalysis / Interface / Molecular Simulation / Catalyst / Supported Nanoparticles / Dissociation |
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| 研究開始時の研究の概要 |
Interface plays key roles in many energy and environmental devices. Atomistic insights on the interfacial phenomena is essential to develop highly advanced devices. In this project, molecular dynamics simulations will be conducted to elucidate the complex phenomena at the interface related to energy and environmental devices. MD simulations will be carried out to clarify the governing factor of interfacial phenomena and obtain guiding principles. Computational material design will be challenged based on guiding principles clarified.
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| 研究実績の概要 |
The study aims to analyze interfaces by using a universal neural network potential. We targeted the adsorption and catalytic properties of N2 on a Ru
nanoparticle supported on a La0.5Ce0.5O1.75-x reduced slab. This heterogeneous system shows a strong-metal support interaction (SMSI), which cannot be investigated by conventional methods. By developing automated procedure, N2 adsorption properties on all ontop sites of 200 different catalyst configurations were investigated, giving 15600 different adsorption results in total. Statistical analyses was conducted to identify the catalyst structure representing the real-system. The relation between activation barrier and local structure was carefully discussed, to identify the essential factor behind the experimentally observed high activity.
To further investigate the interfacial properties of supported nanocatalyst, combinations of different metal and support materials are prepared. Automated procedure was further extended to explore the adsorption properties of other small molecules, which are fundamental in key reactions such as carbon-neutral fuel synthesis, oxygen reduction reaction in fuel cells, and oxygen evolotion reaction in water electrolysis.
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| 現在までの達成度 (段落) |
令和4年度が最終年度であるため、記入しない。
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| 今後の研究の推進方策 |
令和4年度が最終年度であるため、記入しない。
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