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Theoretical study on elucidation of the mechanism of oxygen reduction reaction and development of carbon alloy electrodes.

Research Project

Project/Area Number 23560934
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Catalyst/Resource chemical process
Research InstitutionKyoto Institute of Technology

Principal Investigator

KOBAYASHI Hisayoshi  京都工芸繊維大学, 工芸科学研究科, 教授 (40128690)

Co-Investigator(Kenkyū-buntansha) YAMABE Tokio  長崎総合科学大学, 付置研究所, 教授 (80025965)
YUMURA Takashi  京都工芸繊維大学, 工芸科学研究科, 准教授 (80452374)
Project Period (FY) 2011 – 2013
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2013: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Keywords燃料電池 / 炭素電極 / 密度汎関数法 / 酸素還元反応 / 含窒素炭素電極 / DFT計算 / 電気化学への応用 / グラフェン / 密度汎関数法計算
Research Abstract

Oxygen reduction reaction on carbon alloy electrodes was investigated at the elementary step level using the density functional method calculation and model molecules for graphene such as coronene. Oxygen molecule is not adsorbed on unsubstituted graphene but is adsorbed on nitrogen substituted graphene through the interactions of unpaired electrons. Adsorption depends on the magnitude of unpaired electrons, and is stronger at the peripheral sites than at the inner sites within molecules. This is explained in terms of flexibility of the hybridization change from sp2+p to sp3, the latter can make a stronger bonding with oxygen molecules.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Research-status Report
  • 2011 Research-status Report
  • Research Products

    (26 results)

All 2014 2013 2012 2011 Other

All Journal Article (12 results) (of which Peer Reviewed: 12 results) Presentation (13 results) (of which Invited: 1 results) Book (1 results)

  • [Journal Article] Modulating the Electronic Properties of Multimeric Thiophene Oligomers by Utilizing Carbon   Nanotube Confinement2014

    • Author(s)
      Yumura, T.; Yamashita, H.
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 118 Issue: 10 Pages: 5510-5522

    • DOI

      10.1021/jp5006555

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Photo-assisted cyanation of transition metal nitrates coupled with room temperature C–C bond cleavage of acetonitrile2013

    • Author(s)
      Shihui Zou, Renhong Li, Hisayoshi Kobayashi, Juanjuan Liua and Jie Fan
    • Journal Title

      Chem. Commun.

      Volume: 49 Pages: 1906-1908

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dioxygen activation at room temperature during controllable and highly efficient acetaldehyde-to-acetic acid oxidation using a simple iron(III)–acetonitrile complex2013

    • Author(s)
      Renhong Li, Hisayoshi Kobayashi, Xiaoqing Yan, Jie Fan
    • Journal Title

      Catalysis Today

      Volume: (in press)

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches2012

    • Author(s)
      Takashi Yumura, Tatsuya Awano, Hisayoshi Kobayashi and Tokio Yamabe
    • Journal Title

      Molecules

      Volume: 17 Pages: 7941-7960

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Energetics of dioxygen binding into graphene patches with various sizes and shapes2012

    • Author(s)
      Takashi Yumura, Hisayoshi Kobayashi, and Tokio Yamabe
    • Journal Title

      Science China-Chemistry

      Volume: 55(5) Pages: 787-795

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Radical-Involved Photosynthesis of AuCN Oligomers from Au Nanoparticles and Acetonitrile2012

    • Author(s)
      Renhong Li, Hisayoshi Kobayashi, Jiawei Tong, Xiaoqing Yan, Yu Tang, Shihui Zou, Jiabin Jin, Wuzhong Yi, and Jie Fan
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 134

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Energetics of Dioxygen Binding into Graphene Patches with Various Sizes and Shapes2012

    • Author(s)
      Yumura, T.; Kobayashi, H.; Yamabe, T.
    • Journal Title

      Science China-Chemistry

      Volume: 55 Issue: 5 Pages: 787-795

    • DOI

      10.1007/s11426-012-4508-y

    • Related Report
      2012 Research-status Report 2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Platinum Clusters on Vacancy-type Defects of Nanometer-sized Graphene Patches2012

    • Author(s)
      Yumura, T.; Awano, T.; Kobayashi, H.;Yamabe, T.
    • Journal Title

      Molecules

      Volume: 17 Issue: 7 Pages: 7941-7960

    • DOI

      10.3390/molecules17077941

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] The Role of Weak Bonding in Determining the Structure of Thiophene Oligomers inside Carbon Nanotubes2012

    • Author(s)
      Yamashita, H.; Yumura, T.
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 116 Issue: 17 Pages: 9681-9690

    • DOI

      10.1021/jp301972e

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] DFT Study of Oxygen Reduction Reaction on N-substituted Carbon Electrodes. Adsorption, ICC3: Symposium9A : Ceramics for Electricity Energy Conversion and Storage IOP Publishing IOP Conf.Series2011

    • Author(s)
      Hisayoshi Kobayashi, Nakzono Tomoya, Soichi Miyazaki, Toshiko Miura, Nobuyuki Takeuchi, and Tokio Yamabe
    • Journal Title

      Materials Scienceand Engineering

      Volume: 18

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Behavior of Ag3 Clusters inside a Nanometer-sized Space of ZSM-5 Zeolite2011

    • Author(s)
      Yumura, T.; Nanba, T.; Torigoe, H.; Kuroda,Y.; Kobayashi, H.
    • Journal Title

      Inorganic Chemistry

      Volume: 50 Issue: 14 Pages: 6533-6542

    • DOI

      10.1021/ic2001514

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] DFT Study of Oxygen Reduction Reaction on N-substituted Carbon Electrodes. Adsorption2011

    • Author(s)
      Kobayashi, H.: Nakzono T.:, Miyazaki, S.: Miura, T.; Takeuchi,N.: Yamabe, T.
    • Journal Title

      ICC3: Symposium9A:Ceramics for Electricity,Energy Conversion and Storage IOP Publishing IOP Conf.Series:Materials Scienceand Engineering

      Volume: 18 Issue: 12 Pages: 122010-122010

    • DOI

      10.1088/1757-899x/18/12/122010

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Presentation] CN修飾白金電極へのO_2,COおよびCH_3OH吸着に関するDFT計算2014

    • Author(s)
      藤原一彰, 小林久芳, Li Renhong, Fan Jie, 山邊時雄
    • Organizer
      第113回触媒討論会
    • Place of Presentation
      豊橋
    • Related Report
      2013 Final Research Report
  • [Presentation] FT calculation on adsorption of O_2, CO and CH_3OH on CN modified Pt(111)2014

    • Author(s)
      Fujimawa K., Kobayashi H., Li R., Fan J., Yamabe T.
    • Organizer
      Seventh Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT7 Kyoro 2014)
    • Place of Presentation
      Kyoto TERRSA (Kyoto, Japan)
    • Related Report
      2013 Final Research Report
  • [Presentation] CN修飾白金電極へのO2,COおよびCH3OH吸着に関するDFT計算2014

    • Author(s)
      藤原一彰、小林久芳、Li Renhong, Fan Jie, 山邊時雄
    • Organizer
      第113回触媒討論会
    • Place of Presentation
      豊橋
    • Related Report
      2013 Annual Research Report
  • [Presentation] DFT calculation on adsorption of O2, CO and CH3OH on CN modified Pt(111)2014

    • Author(s)
      Fujimawa, K.; Kobayashi, H.; Li, R.; Fan, J.; Yamabe, T.
    • Organizer
      Seventh Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT7 Kyoro 2014)
    • Place of Presentation
      Kyoto TERRSA (Kyoto, Japan)
    • Related Report
      2013 Annual Research Report
  • [Presentation] CN修飾白金電極におけるO_2,COおよびCH_3OH分解反応のDFT計算2013

    • Author(s)
      藤原一彰, 小林久芳, Li Renhong, Fan Jie, 山邊時雄
    • Organizer
      第112回触媒討論会
    • Place of Presentation
      秋田大学
    • Related Report
      2013 Final Research Report
  • [Presentation] CN修飾白金電極におけるO2,COおよびCH3OH分解反応のDFT計算2013

    • Author(s)
      藤原一彰、小林久芳、Li Renhong, Fan Jie, 山邊時雄
    • Organizer
      第112回触媒討論会
    • Place of Presentation
      秋田大学
    • Related Report
      2013 Annual Research Report
  • [Presentation] Introduction of Vacancy-type Defect to Graphene Enhances the Interactions with Platinum Cluster2012

    • Author(s)
      Yumura T., Awano T., Kobayashi H., Yamabe T.
    • Organizer
      International Conference on Science and Technology of Synthetic Metal (ICSM) 2012
    • Place of Presentation
      Hyatt Regency Atlanta (Georgia, USA)
    • Year and Date
      2012-07-10
    • Related Report
      2013 Final Research Report
  • [Presentation] Electronic Properties of Nanometer-sized Hydrographene Species And Their Use for Dioxygen Activation2012

    • Author(s)
      Yumura T., Kobayashi H., Yamabe T.
    • Organizer
      Carbon 2012
    • Place of Presentation
      Auditorium Maximum, (Krakow, Poland)
    • Year and Date
      2012-06-19
    • Related Report
      2013 Final Research Report
  • [Presentation] (2)カーボンナノチューブホストとチオフェンオリゴマーとの相互作用における弱い力の重要性2012

    • Author(s)
      山下裕生、湯村尚史、小林久芳
    • Organizer
      日本化学会第92春季年会
    • Place of Presentation
      慶應義塾大学(横浜)
    • Related Report
      2011 Research-status Report
  • [Presentation] 金属原子添加含窒素炭素電極による酸素分子還元反応に関するDFT計算2011

    • Author(s)
      宮崎聡一, 中園智哉, 竹内信行, 山邊時雄, 小林久芳
    • Organizer
      第107回触媒討論会
    • Place of Presentation
      首都大東京(震災により中止)
    • Related Report
      2013 Final Research Report
  • [Presentation] The activation of C-H bonds in CH4 mediated by transition metal cations inside a ZSM‐5 cavity2011

    • Author(s)
      Yumura, T.
    • Organizer
      5th IDECAT/ERIC-JCAT Conference on Catalysis(招待講演)
    • Place of Presentation
      University Residential Center of Bertinoro (Italy)
    • Related Report
      2011 Research-status Report
  • [Presentation] 二酸化炭素を捕捉したグラフェンオキサイドの構造特性に関する密度汎関数計算

    • Author(s)
      山崎 愛弓・湯村 尚史・小林 久芳
    • Organizer
      日本化学会第93春季年会 1B3-27
    • Place of Presentation
      南草津 立命館大学
    • Related Report
      2012 Research-status Report
  • [Presentation] Zeolite Confinement Effect in Stability of Reaction Intermediates for C-H Bond Activation

    • Author(s)
      Takashi Yumura, and Hisayoshi Kobayashi
    • Organizer
      International Conference on Emerging Advanced Nanomaterials (ICEAN)-2012
    • Place of Presentation
      Brisbane (Australia)
    • Related Report
      2012 Research-status Report
    • Invited
  • [Book] A Density Functional Theory Study of Chemical Functionalization of Carbon Nanotubes; Toward Site Selective Functionalization Carbon Nanotube. In Electronic Properties of Carbon Nanotubes2011

    • Author(s)
      Yumura, Takashi
    • Total Pages
      680
    • Publisher
      Intech
    • Related Report
      2011 Research-status Report

URL: 

Published: 2011-08-05   Modified: 2019-07-29  

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