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2013 Fiscal Year Final Research Report

Computational research of ionic conductance mechanism in bulk and interfaces of proton conductive oxides

Research Project

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Project/Area Number 23760629
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical properties of metals
Research InstitutionJapan Fine Ceramics Center

Principal Investigator

KUWABARA Akihide  一般財団法人ファインセラミックスセンター, その他部局等, 研究員 (30378799)

Project Period (FY) 2011 – 2013
Keywords固体酸化物燃料電池 / プロトン伝導体 / 第一原理計算 / 点欠陥 / 拡散
Research Abstract

Theoretical calculations based on density functional theory have been systematically performed to compute the point defect formation behavior of BaZrO3. Thermal equilibrium defect concentrations are evaluated including defect association models. Our calculations have quantitatively revealed that stoichiometry strongly affects defect formation behavior in BaZrO3. Ba-rich condition is necessary for synthesizing proton conductive BaZrO3. If phase equilibrium condition of BaZrO3 samples changes to opposite Zr-rich side, hydration reaction is suppressed by dopants substituted for Ba sites. Hydration of oxide vacancy by water molecules associated with temperature decreasing is successfully reproduced by calculations based on DFT and thermodynamics. Calculations of association energy show that protons are mostly bound with trivalent acceptor dopants at lower temperature conditions. In order to improve proton conductivity in oxides, dopants showing low association energy need to be chosen.

  • Research Products

    (12 results)

All 2013 2012 2011

All Journal Article (4 results) (of which Peer Reviewed: 4 results) Presentation (8 results)

  • [Journal Article] Defect Chemistry of Rutile TiO_2 from First Principles Calculations2013

    • Author(s)
      T. S. Bjørheim, A. Kuwabara, T. Norby
    • Journal Title

      J. Phys. Chem. C

      Volume: 117 Pages: 5919-5930

    • DOI

      10.1021/jp304146e

    • Peer Reviewed
  • [Journal Article] First-Principles Study of Point Defect Formation in AgNbO_32013

    • Author(s)
      H. Moriwake, C. A. J. Fisher, A. Kuwabara, D. S. Fu
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 52 Pages: 09KF08

    • DOI

      10.7567/JJAP.52.09KF08

    • Peer Reviewed
  • [Journal Article] Defects at the (110) surface of rutile TiO_2 from ab initio calculations2012

    • Author(s)
      T. S. Bjørheim, A. Kuwabara, C. E. Mohn, T. Norby
    • Journal Title

      Int. J. Hydrogen Energy

      Volume: 37 Pages: 8110-8117

    • DOI

      10.1016/j.ijhydene.2011.12.165

    • Peer Reviewed
  • [Journal Article] Computer simulation of coherent BaZrO_3/MgO interfaces2011

    • Author(s)
      C. A. J. Fisher, A. Kuwabara, H. Moriwake
    • Journal Title

      J. Ceram. Soc. Jpn

      Volume: 119 Pages: 861-866

    • DOI

      10.2109/jcersj2.119.861

    • Peer Reviewed
  • [Presentation] 第一原理計算によるプロトン伝導性BaZrO_3における欠陥会合状態の解析2013

    • Author(s)
      桑原彰秀
    • Organizer
      第39回固体イオニクス討論会
    • Place of Presentation
      くまもと県民交流館パレア
    • Year and Date
      20131120-22
  • [Presentation] First Principles Calculations of defect chemistry of doped BaZrO_3 systems2013

    • Author(s)
      Akihide Kuwabara
    • Organizer
      Materials Science & Technology 2013 Conference (MS&T'13)
    • Place of Presentation
      Quebec, Canada
    • Year and Date
      20131027-31
  • [Presentation] 第一原理計算を用いた電池材料における欠陥形成挙動とイオンダイナミクスの解析2013

    • Author(s)
      桑原彰秀
    • Organizer
      第144回電子セラミック・プロセス研究会
    • Place of Presentation
      湘南工科大学
    • Year and Date
      2013-12-14
  • [Presentation] First Principles Calculations of Thermal Equilibrium Defect Formation in Acceptor-doped BaZrO_32012

    • Author(s)
      Akihide Kuwabara
    • Organizer
      The 5th International Symposium on Designing, Processing and Properties of Advanced Engineering Materials
    • Place of Presentation
      Toyohashi, Japan
    • Year and Date
      20121105-08
  • [Presentation] First Principles Calculations of Point Defect Formation in Solid State Ionics Materials2012

    • Author(s)
      Akihide Kuwabara
    • Organizer
      Nonstoichiometric Compounds V
    • Place of Presentation
      Sicily, Italy
    • Year and Date
      20120923-28
  • [Presentation] Theoretical Modeling of Defect Formation Behavior in Acceptor-doped BaZrO_3 using DFT calculations2012

    • Author(s)
      Akihide Kuwabara
    • Organizer
      Solid State Proton Conductors 16
    • Place of Presentation
      Grenoble, France
    • Year and Date
      20120910-14
  • [Presentation] 第一原理計算を用いた固体イオニクス材料における欠陥化学とダイナミクスの理論解析2012

    • Author(s)
      桑原彰秀
    • Organizer
      第8回固体イオニクスセミナー
    • Place of Presentation
      信貴山玉蔵院
    • Year and Date
      20120902-04
  • [Presentation] プロトン伝導型固体電解質BaZrO_3における熱平衡欠陥濃度の第一原理計算2011

    • Author(s)
      桑原彰秀
    • Organizer
      日本セラミックス協会第24回秋季シンポジウム
    • Place of Presentation
      北海道大学
    • Year and Date
      20110907-08

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Published: 2015-06-25  

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