| 研究課題/領域番号 |
23KF0102
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| 研究種目 |
特別研究員奨励費
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| 配分区分 | 基金 |
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| 応募区分 | 外国 |
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| 審査区分 |
小区分34030:グリーンサステイナブルケミストリーおよび環境化学関連
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| 研究機関 | 東北大学 |
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研究代表者 |
LI HAO 東北大学, 材料科学高等研究所, 准教授 (50967198)
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| 研究分担者 |
WANG TIANYI 東北大学, 材料科学高等研究所, 外国人特別研究員
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| 研究期間 (年度) |
2023-07-26 – 2025-03-31
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| 研究課題ステータス |
交付 (2023年度)
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| 配分額 *注記 |
2,000千円 (直接経費: 2,000千円)
2024年度: 1,000千円 (直接経費: 1,000千円)
2023年度: 1,000千円 (直接経費: 1,000千円)
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| キーワード | Catalysis theory / Electrocatalysis / First principle / Surface state analysis / Metal disulfide / Iron disulfide / Nitrogen reduction / Ammonia synthesis |
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| 研究開始時の研究の概要 |
This project will unravel the reaction mechanism of magnetic FeS2 for electrocatalytic ammonia synthesis and provide new design guidelines based on theoretical calculations and catalytic modeling.
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| 研究実績の概要 |
At the current stage of the research, we have identified the origin of the electrocatalytic nitrogen reduction reaction (eNRR) activities of typical transition metal disulfides (TMS2), especially iron disulfide (FeS2). Interestingly, we found that under eNRR operating conditions, the formation of S vacancy becomes easy, which in turn acts as the highly active site for eNRR. These findings are in good agreement with the typical experimental observations reported to date. Our current stage has successfully completed the main plans of the proposal. Besides, we also provided mechanistic understandings for other catalysis such as oxygen reduction reaction (ORR), CO2 reduction reaction (CO2RR), and photocatalysis.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
1: 当初の計画以上に進展している
理由
In the previous proposal, we planned to analyze the eNRR activity origin of FeS2 and its derivatives throughout the two years. We now have finished most of this proposed research in advance in the first year and also have expanded the analysis from FeS2 to other typical TMS2 materials, with the progress much more successful than our original plan. In addition to studying eNRR, we also further studied the structure-performance relationships of some transition metal X-ides (e.g., ZrO2 and SnOx) in ORR and CO2RR, showing that our proposed analytical workflow for eNRR can also work well for analyzing the origin of the activities of ORR and CO2RR. This successfully shows that our proposed analytical framework is general.
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| 今後の研究の推進方策 |
Keeping the original plan but expanding it to a much wider scope, we will further analyze the magnetic effects of TMS2 and other transition metal X-ides on the electrocatalysis performance, in particular for eNRR. We will analyze the doping effects on FeS2 for eNRR. Besides, we will try to analyze the magnetic effects on transition metal X-ides (e.g., sulfides, oxides, nitrides, and carbides) for a wider range of electrocatalytic reactions, and propose reliable design guidelines for high-performance electrocatalysts based on the observed magnetic effects at transition metal X-ides. We will compare our analyzed results with available experimental observations.
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