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Theoretical design of novel nanocatalysts using abundant elements

Research Project

Project/Area Number 15K05387
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionNational Institute for Materials Science

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)

Research Collaborator Taketsugu Tetsuya  
Maeda Satoshi  
Project Period (FY) 2015-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
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)
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
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.

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.

Report

(5 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (34 results)

All 2019 2018 2017 2016 2015 Other

All Int'l Joint Research (1 results) Journal Article (20 results) (of which Int'l Joint Research: 20 results,  Peer Reviewed: 19 results,  Open Access: 3 results,  Acknowledgement Compliant: 9 results) Presentation (9 results) (of which Int'l Joint Research: 3 results,  Invited: 4 results) Remarks (4 results)

  • [Int'l Joint Research] St Petersburg State University(ロシア連邦)

    • Related Report
      2015 Research-status Report
  • [Journal Article] The Role of Nitrogen-doping and the Effect of the pH on the Oxygen Reduction Reaction on Highly Active Nitrided Carbon Sphere Catalysts2019

    • Author(s)
      M. Eckardt, K. Sakaushi, A. Lyalin, M. Wassner, N. Husing, T. Taketsugu, and R.J. Behm
    • Journal Title

      Electrochim. Acta

      Volume: 299 Pages: 736-748

    • DOI

      10.1016/j.electacta.2019.01.046

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode2019

    • Author(s)
      A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, T. Taketsugu
    • Journal Title

      J. Electrochem. Soc.

      Volume: 166 Issue: 3 Pages: A5362-A5368

    • DOI

      10.1149/2.0551903jes

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu132019

    • Author(s)
      T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, S. Maeda, T. Taketsugu
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 1 Pages: 210-217

    • DOI

      10.1021/acs.jpca.8b08868

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [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
    • Journal Title

      J. Phys. Chem. C

      Volume: 123 Issue: 13 Pages: 8439-8446

    • DOI

      10.1021/acs.jpcc.8b10724

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Quantum-to-Classical Transition of Proton-Transfer in Potential-Induced Dioxygen Reduction2018

    • Author(s)
      K. Sakaushi, A. Lyalin, T. Taketsugu, and K. Uosaki
    • Journal Title

      Phys. Rev. Lett.

      Volume: 121 Issue: 23 Pages: 236001-236001

    • DOI

      10.1103/physrevlett.121.236001

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Microscopic Electrode Processes in the Four-Electron Oxygen Reduction on Highly-Active Carbon-based Electrocatalysts2018

    • Author(s)
      K. Sakaushi, M. Eckardt, A. Lyalin, T. Taketsugu, R. J. Behm, and K. Uosaki
    • Journal Title

      ACS Catal.

      Volume: 8 Issue: 9 Pages: 8162-8176

    • DOI

      10.1021/acscatal.8b01953

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study2018

    • Author(s)
      A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, T. Taketsugu
    • Journal Title

      J. Phys. Chem. C

      Volume: 122 Issue: 20 Pages: 11096-11108

    • DOI

      10.1021/acs.jpcc.8b00489

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support2018

    • Author(s)
      Andrey Lyalin, Kohei Uosaki, Tetsuya Taketsugu
    • Journal Title

      Electrocatalysis

      Volume: 9 Issue: 2 Pages: 182-188

    • DOI

      10.1007/s12678-017-0395-5

    • NAID

      120006559001

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [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
    • Journal Title

      Scientific Reports

      Volume: 8 Issue: 1 Pages: 3506-3506

    • DOI

      10.1038/s41598-018-21704-3

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Excess charge driven dissociative hydrogen adsorption on Ti2O4-2017

    • Author(s)
      Xiaowei Song, Matias R. Fagiani, Sreekanta Debnath, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Sandy Gewinner, Wieland Schollkopf, Knut R. Asmis, Andrey Lyalin
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 19 Issue: 34 Pages: 23154-23161

    • DOI

      10.1039/c7cp03798h

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework/Metal Heterojunction for Efficient Multielectron Transfer Processes with Controlled Kinetics2017

    • Author(s)
      Ken Sakaushi, Andrey Lyalin, Satoshi Tominaka, Tetsuya Taketsugu, Kohei Uosaki
    • Journal Title

      ACS Nano

      Volume: 11 Issue: 2 Pages: 1770-1779

    • DOI

      10.1021/acsnano.6b07711

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Interface Effects in Hydrogen Elimination Reaction from Isopropanol by Ni13 Cluster on θ-Al2O3(010) Surface2017

    • Author(s)
      Andrey Lyalin, Ken-ichi Shimizu, and Tetsuya Taketsugu
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 6 Pages: 3488-3495

    • DOI

      10.1021/acs.jpcc.7b00839

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Isomerization in Gold Clusters upon O2 Adsorption2017

    • Author(s)
      M. Gao, D. Horita, Y. Ono, A. Lyalin, S. Maeda, and T. Taketsugu
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 5 Pages: 2661-2668

    • DOI

      10.1021/acs.jpcc.6b09919

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Atomically Thin Hexagonal Boron Nitride Nanofilm for Cu Protection: The Importance of Film Perfection2017

    • Author(s)
      Majharul Haque Khan, Sina S. Jamali, Andrey Lyalin, Paul J. Molino, Lei Jiang, Hua Kun Liu, Tetsuya Taketsugu, and Zhenguo Huang
    • Journal Title

      Adv. Mater.

      Volume: 29 Issue: 4 Pages: 1603937-1603937

    • DOI

      10.1002/adma.201603937

    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Highly Efficient Electrochemical Hydrogen Evolution Reaction at Insulating Boron Nitride Nanosheet on Inert Gold Substrate2016

    • Author(s)
      Kohei Uosaki, Ganesan Elumalai, Hung Cuong Dinh, Andrey Lyalin, Tetsuya Taketsugu, and Hidenori Noguchi
    • Journal Title

      Scientific Reports

      Volume: 6 Issue: 1 Pages: 32217-32217

    • DOI

      10.1038/srep32217

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] When Inert Becomes Active: A Fascinating Route for Catalyst Design2016

    • Author(s)
      Andrey Lyalin, Min Gao, and Tetsuya Taketsugu
    • Journal Title

      The Chemical Record

      Volume: 16 Issue: 5 Pages: 2324-2337

    • DOI

      10.1002/tcr.201600035

    • NAID

      120006347203

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Gold nanoparticle decoration of insulating boron nitride nanosheet on inert gold electrode toward an efficient electrocatalyst for the reduction of oxygen to water2016

    • Author(s)
      Ganesan Elumalai, Hidenori Noguchi, Andrey Lyalin, Tetsuya Taketsugu, Kohei Uosaki
    • Journal Title

      Electrochemistry Communications

      Volume: 66 Pages: 53-57

    • DOI

      10.1016/j.elecom.2016.02.021

    • NAID

      120006462281

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Long Range Functionalization of h-BN Monolayer by Carbon Doping2016

    • Author(s)
      Min Gao, Masashi Adachi, Andrey Lyalin, Tetsuya Taketsugu
    • Journal Title

      J. Phys. Chem. C

      Volume: -- Issue: 29 Pages: 15993-16001

    • DOI

      10.1021/acs.jpcc.5b12706

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Reactivity of Gold Clusters in the Regime of Structural Fluxionality2015

    • Author(s)
      Min Gao, Andrey Lyalin, Makito Takagi, Satoshi Maeda, Tetsuya Taketsugu
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 20 Pages: 11120-11130

    • DOI

      10.1021/jp511913t

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [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
    • Journal Title

      ACS Nano

      Volume: 9 Issue: 9 Pages: 8997-9011

    • DOI

      10.1021/acsnano.5b03280

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] From the inert insulator to the active electrocatalyst: functionalization of h-BN and g-C3N4 by gold2018

    • Author(s)
      Andrey Lyalin
    • Organizer
      The GOLD 2018, Paris, France, July 15-18, 2018.
    • Related Report
      2018 Annual Research Report
  • [Presentation] Theoretical design of boron nitride based catalysts for oxygen reduction and hydrogen evolution reactions2017

    • Author(s)
      Andrey Lyalin
    • Organizer
      BIT’s 8th Annual Global Congress of Catalysis (GCC 2017), Shanghai, China
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical design of sustainable nanocatalysts for energy and environment related applications2017

    • Author(s)
      Andrey Lyalin
    • Organizer
      Invited lecture at the Department of Chemistry, Fudan University, Shanghai, China
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Functionalization of inert materials for oxygen reduction and hydrogen evolution reactions2017

    • Author(s)
      Andrey Lyalin
    • Organizer
      Hokkaido University Symposium on Theoretical Chemistry, Sapporo, Japan
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] Theoretical design of boron nitride based electrocatalysts2016

    • Author(s)
      Andrey Lyalin
    • Organizer
      International Symposium on Electrocatalysis (ECAT 2016)
    • Place of Presentation
      Shonan Village Center, Kanagawa, Japan
    • Year and Date
      2016-09-11
    • Related Report
      2016 Research-status Report
  • [Presentation] Turning insulating boron nitride on inert gold electrode into an efficient electrocatalyst for oxygen reduction reaction by gold nanoparticle decoration2016

    • Author(s)
      Andrey Lyalin
    • Organizer
      The 18th International Symposium on Small Particles and Inorganic Clusters (ISSPIC XVIII)
    • Place of Presentation
      Jyvaskyla, Finland
    • Year and Date
      2016-08-14
    • Related Report
      2016 Research-status Report
  • [Presentation] Theoretical design of boron nitride based catalysts for oxygen reduction reaction2016

    • Author(s)
      Andrey Lyalin
    • Organizer
      The 3rd Conference on Physical Chemistry (CPC 2016)
    • Place of Presentation
      Nanjing, China
    • Year and Date
      2016-06-01
    • Related Report
      2016 Research-status Report
  • [Presentation] Theoretical design of sustainable nanocatalysts for energy and environment related applications2015

    • Author(s)
      Andrey Lyalin
    • Organizer
      Invited lecture, Department of Physics and Astronomy, KU Leuven, Leuven, Belgium
    • Place of Presentation
      Department of Physics and Astronomy, KU Leuven, Leuven, Belgium
    • Year and Date
      2015-10-12
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Theoretical study of the dehydrogenation of isopropanol on Ni13 cluster supported on Θ-Al2O3 surface2015

    • Author(s)
      Andrey Lyalin
    • Organizer
      the 2015 Clusters and Nanostructures Gordon Research Conference
    • Place of Presentation
      Melia Golf Vichy Catalan Business and Convention Center , Girona, Spain
    • Year and Date
      2015-07-04
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Remarks] Dr. Andrey Lyalin homepage

    • URL

      http://sites.google.com/site/andylyalin

    • Related Report
      2018 Annual Research Report
  • [Remarks] Dr. Andrey Lyalin homepage

    • URL

      https://sites.google.com/site/andylyalin/home

    • Related Report
      2017 Research-status Report
  • [Remarks] Andrey Lyalin webpage

    • URL

      https://sites.google.com/site/andylyalin/

    • Related Report
      2016 Research-status Report
  • [Remarks] Dr. Andrey Lyalin webpage

    • URL

      https://sites.google.com/site/andylyalin

    • Related Report
      2015 Research-status Report

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Published: 2015-04-16   Modified: 2022-02-16  

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