2015 Fiscal Year Research-status Report
| Project/Area Number |
15K05387
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| Research Institution | National Institute for Materials Science |
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Principal Investigator |
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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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Keywords | クラスター / 理論化学 / 触媒反応 / 表面・界面 |
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| Outline of Annual Research Achievements |
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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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
All research has been performed in accordance with the research plan.
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| Strategy for Future Research Activity |
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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| Causes of Carryover |
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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| Expenditure Plan for Carryover Budget |
Will be used for domestic business trips to Sapporo, Hokkaido University.
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[Journal Article] From Graphene Nanoribbons on Cu(111) to Nanographene on Cu(110): Critical Role of Substrate Structure in the Bottom-Up Fabrication Strategy2015
Author(s)
Konstantin A. Simonov, Nikolay A. Vinogradov, Alexander S. Vinogradov, Alexander V. Generalov, Elena M. Zagrebina, Gleb I. Svirskiy, Attilio A. Cafolla, Thomas Carpy, John P. Cunniffe, Tetsuya Taketsugu, Andrey Lyalin, Nils Mårtensson, Alexei B. Preobrajenski
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Journal Title
ACS Nano
Volume: 9
Pages: 8997-9011
DOI
Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
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