2017 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 – 2019-03-31
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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 the third year we focused our research on theoretical design of the novel type of effective electrocatalysts for energy conversion. In particular we investigated the interface effects on catalytic reactions. Using density-functional theory we have studied the catalytic activity for the oxygen reduction reaction (ORR) of a hexagonal boron nitride (h-BN) monolayer deposited on Au(111) surface and decorated by a small gold nanoparticles (Au-NPs). We have shown that Au-NP deposited on the h-BN/Au(111) surface can provide catalytically active sites for effective ORR at the perimeter interface with the support. Stabilization of oxygen at the perimeter interface between Au-NP and h-BN/Au(111) support promotes OOH* dissociation opening effective 4-electron pathway of ORR with formation of H2O. It is suggested that increase in the perimeter interface area between the supported Au-NP and the surface would result in increase of the ORR activity. Our calculations demonstrate the ability to functionalize inert materials for the ORR and open new way to design effective Pt-free catalysts for fuel cell technology In addition a systematic investigation is performed on H2 dissociation on the small Ti2O4- clusters 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. For each system, the most stable structure, low-energy isomers, and a network of isomerization pathways are determined.
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| Current Status of Research Progress |
Current Status of Research Progress
3: Progress in research has been slightly delayed.
Reason
The model catalysts such as Au-NP deposited on h-BN/Au support possess a large variety of the nonequivalent catalytically active sites at the boundary interfaces between Au-NP and the support. Therefore modelling the chemical processes on such catalysts is a challenging task as it requires consideration of the large ensemble of the active sites. A systematic analysis of the various channels and possible pathways for ORR at Au-BN interfaces and heterojunctions requires additional intensive time-consuming computations.
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| Strategy for Future Research Activity |
In order to finalize our work on the current project it is necessary to perform the systematic investigation of the various channels and pathways of the electrochemical reactions at the ensemble of the non-equivalent active sites at the interfaces between Au-NP and h-BN/Au supports. We are going to consider gold clusters with the number of atoms up to 10 to model Au-BN interface for small particles as well as Au nanorod to model interface of the large Au-NP deposited on h-BN/Au support.
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| Causes of Carryover |
It is necessary to perform several domestic trips to Hokkaido University for discussions with Prof. Tetsuya Taketsugu (Renkei-Kenkyuusya) on the progress of the current project. Participation in the national and international conferences to present results of the current work is also required.
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[Journal Article] Synthesis of armchair graphene nanoribbons from the 10,10′-dibromo-9,9′-bianthracene molecules on Ag(111): the role of organometallic intermediates2018
Author(s)
K. A. Simonov, A. V. Generalov, A. S. Vinogradov, G. I. Svirskiy, A. A. Cafolla, C. McGuinness, T. Taketsugu, A. Lyalin, N. Martensson, A. B. Preobrajenski
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Journal Title
Scientific Reports
Volume: 8
Pages: 3506
DOI
Peer Reviewed / Int'l Joint Research
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