| 研究課題/領域番号 |
15K05387
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| 研究機関 | 国立研究開発法人物質・材料研究機構 |
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研究代表者 |
リャーリン アンドレイ 国立研究開発法人物質・材料研究機構, ナノ材料科学環境拠点, 特別研究員 (70542273)
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| 研究期間 (年度) |
2015-04-01 – 2018-03-31
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| キーワード | クラスター / 理論化学 / 触媒反応 / 表面・界面 |
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| 研究実績の概要 |
In this year we have performed a systematic investigation on reactivity of gold clusters in the regime of structural fluxionality further developing the global reaction route mapping (GRRM) technique in combination with the anharmonic downward distortion following (ADDF) and the artificial force-induced reaction (AFIR) methods. We have systematically studied adsorption and dissociation of H2 on the neutral, positively, and negatively charged gold clusters with the number of atoms up to 11. It is explicitly demonstrated that the most stable structures of the gold clusters are not always highly reactive, and an ensemble of isomeric structures must be taken into account for adequate description of the reaction rates at finite temperatures. The strategy developed presents a promising tool for a systematic analysis and prediction of reactivity of small metal clusters. We have also started investigation of dehydrogenation of isopropanol on the small stable Ni13 cluster supported on a Θ-Al2O3 in order to elucidate mechanisms of a strong functionalization of nickel nanoparticles by Θ-Al2O3 support. In addition he have started investigation on the catalytic activity of gold clusters functionalized by BN support for oxygen reduction reaction and well as we have investigated the critical role of substrate structure (Cu(111) and Cu(110) surfaces) in formation and functionalization of the supported molecular systems.
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
All research has been performed in accordance with the research plan.
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| 今後の研究の推進方策 |
All research in 2016 will be performed in accordance with the original research plan. No deviation from the previous plan is expected. The research achievements will be presented at the local and international conferences as well as published in the leading international scientific journals. We expect that the current theoretical research will stimulate further theoretical and experimental investigations of the considered phenomena.
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| 次年度使用額が生じた理由 |
It is necessary to increase number of domestic trips to Sapporo for discussions with Prof. Tetsuya Taketsugu (Renkei-Kenkyuusya) on the progress of the current project.
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| 次年度使用額の使用計画 |
Will be used for domestic business trips to Sapporo, Hokkaido University.
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