Theoretical design of novel nanocatalysts using abundant elements
| Project/Area Number |
15K05387
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | National Institute for Materials Science |
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Principal Investigator |
Lyalin Andrey 国立研究開発法人物質・材料研究機構, エネルギー・環境材料研究拠点, NIMS特別研究員 (70542273)
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| Research Collaborator |
Taketsugu Tetsuya
Maeda Satoshi
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| Project Period (FY) |
2015-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | クラスター / 理論化学 / 触媒反応 / 表面・界面 / nanocatalysis / metal clusters / theoretical chemistry / electrocatalysis / ORR / electrochemistry |
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| Outline of Final Research Achievements |
The proposal has been devoted to theoretical design of novel nanocatalysts based on abundant elements with the primary focus on elucidation of the structural and support effects. We have performed systematic investigation on reactivity of metal clusters in the regime of structural fluxionality by adopting the global reaction route mapping (GRRM) technique for the processes of H2, O2, and NO adsorption and dissociation. We have revealed the important role of the support effects for functionalization of Ni clusters for hydrogen elimination reactions; performed theoretical design of a number of new and effective electrocatalysts for the oxygen reduction reaction (ORR) and the hydrogen evolution reaction (HER) based on the hexagonal boron nitride, nitridated carbon and carbon nitride. Our calculations demonstrate the principal ability to functionalize inert materials opening new way to design effective Pt-free catalysts for fuel cell technology. The research plan has been fully completed.
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| Academic Significance and Societal Importance of the Research Achievements |
Strategy for a systematic analysis and prediction of reactivity of small metal clusters accounting for structural fluxionality has been developed. It is demonstrated the ability to functionalize inert materials and design effective nanocatalysts using materials had never been considered as catalyst.
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Report
(5 results)
Research Products
(34 results)
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[Journal Article] CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif2019
Author(s)
S. Debnath, X. Song, M. R. Fagiani, M. L. Weichman, M. Gao, S. Maeda, T. Taketsugu, W. Schollkopf, A. Lyalin, D. M. Neumark, and K. R. Asmis
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Journal Title
J. Phys. Chem. C
Volume: 123
Issue: 13
Pages: 8439-8446
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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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
Issue: 1
Pages: 3506-3506
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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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
Issue: 9
Pages: 8997-9011
DOI
Related Report
Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
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