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 |
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, エネルギー・環境材料研究拠点, NIMS特別研究員 (70542273)
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| Project Period (FY) |
2015-04-01 – 2019-03-31
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| 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 | nanocatalysis / metal clusters / theoretical chemistry / electrocatalysis / ORR / electrochemistry / 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 |
The proposal has been focused on the theoretical design of a novel class of effective sustainable catalytic nanomaterials for environmental applications with the main focus on the structural and support effects in nanocatalysis. In the last year we investigated influence of the nitrogen doping on the catalytic activity of carbon catalysts for the oxygen reduction reaction (ORR). Our calculations identified the first proton-coupled electron transfer (PCET) step as the potential-determining step in good agreement with the experimental results. It has been reviled that the N-doping content sensitively affects the reaction pathway and the activity for the ORR. Our calculations provided detailed information on the mechanism of the ORR on complex N-doped carbon catalysts, which are promising Pt-free electrocatalysts. In addition we have performed investigation of catalytic activity for NO dissociation of a pair of the energetically degenerated isomers of Cu13 cluster in the regime of structural fluxionality. The research plan for the whole project has been fully completed. We have adopted the global reaction route mapping (GRRM) technique for metal clusters and successfully applied this method to the problem of H2 and O2 dissociation on small gold clusters; reviled the important role of the support for functionalization of Ni clusters for isopropanol dehydrogenation; performed theoretical design of a number of new and effective electrocatalysts based on the functionalized hexagonal boron nitride (h-BN), nitridated carbon (NC), carbon nitride (g-C3N4) and gold clusters for ORR.
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Report
(4 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
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
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
Pages: 8997-9011
DOI
Related Report
Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
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