2018 Fiscal Year Annual Research Report
Theoretical design of novel nanocatalysts using abundant elements
| 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, 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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| Keywords | nanocatalysis / metal clusters / theoretical chemistry / electrocatalysis / ORR / electrochemistry |
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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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Research Products
(9 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
Peer Reviewed / Int'l Joint Research
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