2016 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, NIMS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 continued our study focused on the systematic investigation of the structural and morphology effects on catalytic activity of gold clusters and performed a systematic investigation on structural transformations in small neutral gold clusters (Au3－Au12) induced by O2 adsorption, with the use of the fully automated reaction path search techniques, i.e., anharmonic downward distortion following (ADDF) and artificial force induced reaction (AFIR) methods, implemented in the global reaction route mapping (GRRM) program. We have finalized investigation of the interface effects in hydrogen elimination reaction from isopropanol by Ni13 cluster on Al2O3 surface. The described mechanism provides fundamental understanding of the process of the oxidant-free catalytic hydrogen elimination from alcohols on supported nickel clusters. We have continued our study of reactivity of the functionalized boron nitride nanosheets (BNNS) for hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR). It is demonstrated that electrochemical HER proceeds very efficiently at Au electrode, an inert substrate for HER, modified with BNNS, an insulator. It has been also demonstrated that BNNS can serve for outstanding protection of Cu in salt water from corrosion however defective BNNS can accelerate the reaction of Cu toward water due do water dissociation at the perimeter interface area between the edges of BNNS islands and Cu surface.
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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 original research plan.
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| Strategy for Future Research Activity |
All research will be performed in accordance with the original research plan. No deviation from the previous plan is expected. Main attention will be paid to functionalization of the inert materials such as h-BN to be effective catalysts for oxygen reduction and hydrogen evolution reactions for fuel cell technology and energy related applications. 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 Hokkaido university, 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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