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Role of Ion and Electron in Oxygen Permration Ceramics

Research Project

Project/Area Number 25709059
Research Category

Grant-in-Aid for Young Scientists (A)

Allocation TypePartial Multi-year Fund
Research Field Inorganic materials/Physical properties
Research InstitutionNagoya Institute of Technology

Principal Investigator

NAKAYAMA Masanobu  名古屋工業大学, 工学(系)研究科(研究院), 准教授 (10401530)

Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥22,490,000 (Direct Cost: ¥17,300,000、Indirect Cost: ¥5,190,000)
Fiscal Year 2015: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2014: ¥11,050,000 (Direct Cost: ¥8,500,000、Indirect Cost: ¥2,550,000)
Fiscal Year 2013: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Keywords酸素透過性セラミックス / 第一原理計算 / 固体イオニクス / イオン・電子混合伝導性材料 / セラミックス / 燃料電位t / 酸素透過膜 / イオン電子混合伝導 / セラミックス材料 / 燃料電池 / イオン伝導体
Outline of Final Research Achievements

Ion and electron transport properties have been investigated from the viewpoint of atom or lattice scale by computational and experimental techniques. Oxygen vacancy formation energies in perovskite compounds are evaluated by first-principles DFT and thermogravimetry. The results indicate that electron and hole are localized at lattice even at elevated temperatures (>800 K). In addition, we suggest optimization method to design high ionic conduction materials by using genetic algorithm and kinetic Monte Carlo simulation. The trial research results indicate that optimizing arrangement of ion make the conductivity increase by a factor of 10.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Annual Research Report
  • 2013 Annual Research Report
  • Research Products

    (48 results)

All 2016 2015 2014 2013

All Journal Article (18 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 18 results,  Acknowledgement Compliant: 3 results) Presentation (29 results) (of which Int'l Joint Research: 5 results,  Invited: 12 results) Book (1 results)

  • [Journal Article] Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries2016

    • Author(s)
      M. Nakayama, S.Yamada, R. Jalem, T. Kasuga
    • Journal Title

      Solid State Ionics

      Volume: 286 Pages: 40-44

    • DOI

      10.1016/j.ssi.2015.12.019

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Investigation of the Na+ Ion Transport Property in Oxyfluorinated Titanium (IV) Phosphate Na3Ti2P2O10F2016

    • Author(s)
      R. Jalem, R. Natsume, M. Nakayama, T. Kasuga
    • Journal Title

      J. Phys. Chem. C

      Volume: 120 Issue: 3 Pages: 1438-1445

    • DOI

      10.1021/acs.jpcc.5b12115

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Association of defects in doped non-stoichiometric ceria from first principles2016

    • Author(s)
      S. Grieshammer, M. Nakayama, M. Martin
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 18 Issue: 5 Pages: 3804-3811

    • DOI

      10.1039/c5cp07537h

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Amount of tungsten dopant influencing the photocatalytic water oxidation activity of LaTiO2N crystals grown directly by an NH3-assisted flux method2016

    • Author(s)
      K. Kawashima, M. Hojamberdiev, H. Wagata, M. Nakayama, K. Yubuta, S. oishi, K. Domen, K. Teshima
    • Journal Title

      Catal. Sci. Technol.

      Volume: in press Issue: 14 Pages: 5389-5396

    • DOI

      10.1039/c5cy02046h

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Informatics-aided DFT Study on the Li ion Transport of Tavorite-type LiMTO4F (M3+-T5+, M2+-T6+)2015

    • Author(s)
      R. Jalem, M. Kimura, M. Nakayama, T. Kasuga
    • Journal Title

      J. Chem. Inform. Model.

      Volume: 55 Issue: 6 Pages: 1158-1168

    • DOI

      10.1021/ci500752n

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High-capacity electrode materials for rechargeable lithium batteries: Li3NbO4-based system with cation-disordered rocksalt structure2015

    • Author(s)
      N. Yabuuchi, M. Takeuchi, M. Nakayama, H. Shiiba, M. Ogawa, K. Nakayama, T. Ohta, D. Endo, T. Ozaki, T. Inamasu, K. Sato, S. Komaba
    • Journal Title

      Proc. Nat. Acad. Sci.

      Volume: 112 Issue: 25 Pages: 7650-7655

    • DOI

      10.1073/pnas.1504901112

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Insights into the Lithium-Ion Conduction Mechanism of Garnet-Type Cubic Li5La3Ta2O12 by ab-Initio Calculations2015

    • Author(s)
      R. Jalem, M. Nakayama, W. Manalastas, J. A. Kilner, R. W. Grimes, T. Kasuga, K. Kanamura
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 36 Pages: 20783-20791

    • DOI

      10.1021/acs.jpcc.5b05068

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Prevention of Reaction between (Ba,Sr)(Co,Fe)O3 Cathodes and Yttria-stabilized Zirconica Electrolytes for Intermediate-temperature Solid Oxide Fuel Cells2015

    • Author(s)
      H. Sumi, T. Ohshiro, M. Nakayama, T. Suzuki, Y. Fujishiro
    • Journal Title

      Electrochim Acta.

      Volume: 184 Pages: 403-409

    • DOI

      10.1016/j.electacta.2015.10.092

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient automatic screening for Li ion conductive inorganic oxides with bond valence pathway models and percolation algorithm2015

    • Author(s)
      M. Nakayama, M. Kimura, R. Jalem, T. Kasuga
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 55 Issue: 1S Pages: 01AH05-01AH05

    • DOI

      10.7567/jjap.55.01ah05

    • NAID

      210000146002

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations2015

    • Author(s)
      H. Shiiba, N. Zettsu, M. Nakayama, S. Oishi, K. Teshima
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 17 Pages: 9117-9124

    • DOI

      10.1021/acs.jpcc.5b01661

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Combined Computational and Experimental Study of Li Exchange Reaction at the Surface of Spinel LiMn2O4 as a Rechargeable Li-ion Battery Cathode2014

    • Author(s)
      M. Nakayama, H. Taki, T. Nakamura, S. Tokuda, R. Jalem, T. Kasuga
    • Journal Title

      J. Phys. Chem. C

      Volume: 118 Issue: 47 Pages: 27245-27251

    • DOI

      10.1021/jp509232m

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Alkali Ion Transport in Tavorite-Type ABTO<sub>4</sub>X (A: Li, Na; B-T: Al-P, Mg-S; X: F)2014

    • Author(s)
      R. Jalem, M. Nakayama, T. Kasuga
    • Journal Title

      Electrochemistry

      Volume: 82 Issue: 10 Pages: 851-854

    • DOI

      10.5796/electrochemistry.82.851

    • NAID

      130004697476

    • ISSN
      1344-3542, 2186-2451
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] New Insight into Structural Evolution in Layered NaCrO2 during Electrochemical Sodium Extraction2014

    • Author(s)
      K. Kubota, I. Ikeuchi, T. Nakayama, C. Takei, N. Yabuuchi, H. Shiiba, M. Nakayama, S. Komaba
    • Journal Title

      J. Phys. Chem. C

      Volume: 119 Issue: 1 Pages: 166-175

    • DOI

      10.1021/jp5105888

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes2014

    • Author(s)
      R. Jalem, M. Rushton, W. Manalastas, M. Nakayama, T. Kasugga, J. A. Kilner, R. W. Grimes
    • Journal Title

      Chemistry of Materials

      Volume: 27 Issue: 8 Pages: 2821-2831

    • DOI

      10.1021/cm5045122

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High-Pressure Synthesis, Crystal Structure, and Phase Stability Relations of a LiNbO3-Type Polar Titanate ZnTiO3 and Its Reinforced Polarity by the Second-Order Jahn-Teller Effect2014

    • Author(s)
      Yoshiyuki Inaguma, Akihisa Aimi, Yuichi Shirako, Daichi Sakurai, Daisuke Mori, Hiroshi Kojitani, Masaki Akaogi, and Masanobu Nakayama
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 136(7) Issue: 7 Pages: 2748-2756

    • DOI

      10.1021/ja408931v

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr, La)3Fe2O7-d2014

    • Author(s)
      I. Kagomiya, K. Jimbo, K. Kakimoto, M. Nakayama, O. Masson
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 16 Issue: 22 Pages: 10875-10882

    • DOI

      10.1039/c4cp00736k

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Morphology and surface structure of cubic BaTiO<sub>3</sub> using first-principles density functional theory2013

    • Author(s)
      Masanobu NAKAYAMA, Shota HOTTA, Tomoaki NAKAMURA, Toshihiro KASUGA
    • Journal Title

      Journal of the Ceramic Society of Japan

      Volume: 121 Issue: 1416 Pages: 611-613

    • DOI

      10.2109/jcersj2.121.611

    • NAID

      130004480182

    • ISSN
      1348-6535, 1882-0743
    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic structure of spinel-type LiNi1/2Ge3/2O4 and LiNi1/2Mn3/2O4 as positive electrodes for rechargeable Li-ion batteries studied by first-principles density functional theory2013

    • Author(s)
      Masanobu NAKAYAMA, Randy JALAM, Toshihiro KASUGA
    • Journal Title

      Solid State Ionics

      Volume: in press

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Presentation] 第一原理計算による電子・酸化物イオン混合導電性セラミックス材料表面における酸素交換反応の解析2016

    • Author(s)
      西井克弥・中山将伸・春日敏弘
    • Organizer
      日本セラミックス協会、2016年年会
    • Place of Presentation
      東京都
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
  • [Presentation] Molecular Dynamics Simulation Study on the Lithium Ion Transport of Doped Garnet-Type Solid ectrolytes2016

    • Author(s)
      Randy Jalem, Masanobu Nakayama
    • Organizer
      EMN Ceramics
    • Place of Presentation
      Hongkong, China
    • Year and Date
      2016-01-25
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] リチウムイオン電池セラミックス材料の探索とマテリアルズ・インフォマティクス2016

    • Author(s)
      中山将伸
    • Organizer
      第12回 ナノ材料科学環境拠点シンポジウム
    • Place of Presentation
      東京
    • Year and Date
      2016-01-14
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 固体酸化物形燃料電池に用いる空気極材料の酸素空孔生成反応の評価2015

    • Author(s)
      渡邉健太郎・大城隆之・中山将伸・春日敏宏
    • Organizer
      日本セラミックス協会、東海支部学術講演会
    • Place of Presentation
      愛知県名古屋市
    • Year and Date
      2015-12-12
    • Related Report
      2015 Annual Research Report
  • [Presentation] 第一原理計算による電子・酸化物イオン混合導電性セラミックスSr添加LaCoO3の結晶粒子形態の解析2015

    • Author(s)
      西井克弥・中山将伸・春日敏弘
    • Organizer
      第10回日本フラックス成長研究会
    • Place of Presentation
      長野県長野市
    • Year and Date
      2015-12-11
    • Related Report
      2015 Annual Research Report
  • [Presentation] リチウムイオン導電性セラミックス材料と発見型材料シミュレーション"2015

    • Author(s)
      中山将伸
    • Organizer
      東海化学工業会セミナー
    • Place of Presentation
      愛知県名古屋市
    • Year and Date
      2015-11-25
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Computational and Experimental Studies on Garnet-type Li ion Conductors as Solid Electrolyte of Li ion Battery2015

    • Author(s)
      Masanobu NAKAYAMA, Randy Jalem
    • Organizer
      the 3rd International Conference on Advanced Electromaterials (ICAE2015)
    • Place of Presentation
      Jeju, Korea
    • Year and Date
      2015-11-17
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算による電子・酸化物イオン混合導電性セラミックス材料表面における酸素交換反応2015

    • Author(s)
      西井克弥・中山将伸・春日敏弘
    • Organizer
      第56回電池討論会
    • Place of Presentation
      愛知県名古屋市
    • Year and Date
      2015-11-12
    • Related Report
      2015 Annual Research Report
  • [Presentation] プロトン導電性ガーネット酸化物の第一原理計算による評価2015

    • Author(s)
      夏目亮祐・Randy Jalem・中山将伸・春日敏宏
    • Organizer
      第46回 中部化学関係学協会支部連合秋季大会(中化連)
    • Place of Presentation
      三重県津市
    • Year and Date
      2015-11-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] 材料シミュレーョンによるイオ導電性結晶の構造設計2015

    • Author(s)
      中山将伸
    • Organizer
      日本セラミックス協会、第28回秋季シンポジウム
    • Place of Presentation
      富山県富山市
    • Year and Date
      2015-09-18
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] ペロブスカイト型空気極材料とジルコニア系電解質材料の界面における分解反応2015

    • Author(s)
      大城隆之・中山将伸・鷲見裕史・鈴木俊男・藤代芳伸
    • Organizer
      日本セラミックス協会、第28回秋季シンポジウム
    • Place of Presentation
      富山県富山市
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] Ab Initio-based Computational Study on Garnet-Type Li Conductor Li7La3Zr2O122015

    • Author(s)
      Masanobu NAKAYAMA, Randy Jalem
    • Organizer
      The 11th Pacific Rim Conference of Ceramic Societies (PAcRim-11)
    • Place of Presentation
      Jeju, Korea
    • Year and Date
      2015-09-01
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 材料シミュレーションによる蓄電池の機能解析と材料探索2015

    • Author(s)
      中山将伸
    • Organizer
      光機能材料研究会 第55回講演会
    • Place of Presentation
      東京都目黒区
    • Year and Date
      2015-08-28
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Ab Initio Molecular Dynamics Study of Ion Transport in Battery Materials2015

    • Author(s)
      Masanobu NAKAYAMA, Randy Jalem
    • Organizer
      8th International Conference on Materials for Advanced Technologies of the Materials Research Society of Singapore & 16th IUMRS-International Conference in Asia (ICMAT2015 & IUMRS-ICA2015)
    • Place of Presentation
      Singapore
    • Year and Date
      2015-06-30
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] An efficient rule-based screening approach for discovering fast ion conductors using density functional theory and informatics2015

    • Author(s)
      Masanobu NAKAYAMA, Randy Jalem
    • Organizer
      Energy Materials Nanotechnology (EMN) Cancun Meeting
    • Place of Presentation
      Cancun Mexico
    • Year and Date
      2015-06-08
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 材料シミュレーションによるイオン導電性セラミックス材料の 解析と探索2015

    • Author(s)
      中山将伸
    • Organizer
      企業研究会CAMM
    • Place of Presentation
      東京都
    • Year and Date
      2015-06-05
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 円筒型固体酸化物形燃料電池におけるBa0.5Sr0.5Co0.8Fe0.2O3-δカソードの特性評価2015

    • Author(s)
      大城隆之・中山将伸・鷲見裕史・藤代芳伸
    • Organizer
      日本セラミックス協会 2015年 年会
    • Place of Presentation
      岡山県岡山市
    • Year and Date
      2015-03-13 – 2015-03-15
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第一原理計算による酸素透過セラミックスLaCoO3の結晶粒子形態の解析2014

    • Author(s)
      西井克弥・ハレムランディ・中山将伸・春日敏宏
    • Organizer
      平成26年度 第9回日本フラックス成長研究発表会
    • Place of Presentation
      高知県高知市
    • Year and Date
      2014-12-15
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第一原理計算によるペロブスカイト型酸素透過性材料の表面構造解析2014

    • Author(s)
      西井克弥・ハレムランディ・中山将伸・春日敏宏
    • Organizer
      平成26年度日本セラミックス協会東海支部学術研究発表会
    • Place of Presentation
      愛知県名古屋市
    • Year and Date
      2014-12-06
    • Related Report
      2014 Annual Research Report
  • [Presentation] 第一原理計算によるペロブスカイト型酸化物の酸素空孔拡散機構の評価2014

    • Author(s)
      大城隆之, 中村友昭, 中山将伸, 春日敏宏
    • Organizer
      日本化学会電気化学ディビジョン化学電池材料研究会第34回講演会・夏の学校
    • Place of Presentation
      三重県津市
    • Year and Date
      2014-08-02 – 2014-08-04
    • Related Report
      2014 Annual Research Report
  • [Presentation] An Efficient DFT-Based Material Screening Method Assisted by Multivariate Modeling Techniques2014

    • Author(s)
      Masanobu Nakayama, Randy Jalem
    • Organizer
      International Conference on Microelectronics and Plasma Technology 2014
    • Place of Presentation
      Gunsan, South-Korea
    • Year and Date
      2014-07-15
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Efficient Search of Fast Lithium Ionic Conductors Through Ab Initio-based Computational Methods and Material Informatics2014

    • Author(s)
      Masanobu Nakayama, Randy Jalem
    • Organizer
      13th International Ceramics Congress, CIMTEC 2014 - 13th International Conference on Modern Materials and Technologies
    • Place of Presentation
      トスカナ地方、イタリア
    • Year and Date
      2014-06-15
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 計算的手法を用いたペロブスカイト型材料の酸素透過能評価2013

    • Author(s)
      大城隆之, 中村友昭, 中山将伸, 春日敏宏
    • Organizer
      平成25年度日本セラミックス協会東海支部学術研究発表会
    • Place of Presentation
      名古屋
    • Related Report
      2013 Annual Research Report
  • [Presentation] 分子動力学法を用いた(Ba0.5Sr0.5)(Co1-xFex)O2.5中のカチオン配列秩序性と酸化物イオン拡散機構2013

    • Author(s)
      椎葉寛将, 中山 将伸, 春日敏宏, John A Kilner, Robin W Grimes
    • Organizer
      東海地区ヤングエレクトロケミスト研究会
    • Place of Presentation
      三重
    • Related Report
      2013 Annual Research Report
  • [Presentation] (Ba0.5Sr0.5)(Co1-xFex)O2.5中のカチオン配列秩序性に対する酸化物イオン拡散能変化2013

    • Author(s)
      椎葉寛将, 中山将伸, 春日敏宏, John A Kilner, Robin W Grimes
    • Organizer
      化学電池材料研究会 第32回講演会・夏の学校
    • Place of Presentation
      滋賀
    • Related Report
      2013 Annual Research Report
  • [Presentation] 中村友昭, 中山将伸, 伊藤孝憲, 春日敏宏2013

    • Author(s)
      第一原理計算を用いた酸素透過性ペロブスカイト材料における欠陥生成反応の解析
    • Organizer
      第15回化学電池材料研究会ミーティング
    • Place of Presentation
      東京
    • Related Report
      2013 Annual Research Report
  • [Presentation] Calculation of Arrangement of Oxygen/vacancy in Layered GdBaCo2O5+δ by First-principles DFT with Monte Carlo Simulations2013

    • Author(s)
      Hiromasa Shiiba, Masanobu Nakayama, Toshihiro Kasuga, Robin W Grimes, John A Kilner
    • Organizer
      The 19th International Conference on Solid State Ionics
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] Oxygen defect structure in double perovskite GdBaCo2O5+δ by first-principles DFT with Monte Carlo simulations2013

    • Author(s)
      Hiromasa Shiiba, Masanobu Nakayama, Toshihiro Kasuga, Robin W Grimes, John A Kilner
    • Organizer
      13th International Conference of the European Ceramic Society
    • Place of Presentation
      Limoges, France
    • Related Report
      2013 Annual Research Report
  • [Presentation] Calculation of Oxygen Defect Structure in Layered GdBaCo2O5+δ by First-principles DFT with Monte Carlo Simulations2013

    • Author(s)
      Hiromasa Shiiba, Masanobu Nakayama, Toshihiro Kasuga, Robin W Grimes, John A Kilner
    • Organizer
      224th Electrochemical Society Meeting
    • Place of Presentation
      San Francisco, USA
    • Related Report
      2013 Annual Research Report
  • [Book] Introduction to Rational Molecular Modeling Approaches2015

    • Author(s)
      Randy Jalem, Masanobu Nakayama
    • Total Pages
      24
    • Publisher
      John Wiley & Sons
    • Related Report
      2015 Annual Research Report

URL: 

Published: 2013-05-21   Modified: 2019-07-29  

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