Role of Ion and Electron in Oxygen Permration Ceramics

• Project/Area Number: 25709059
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Partial Multi-year Fund
• Research Field: Inorganic materials/Physical properties
• Research Institution: Nagoya 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: ¥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.

Research Products

• [Journal Article] Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries (2016)
  • 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
  • Peer Reviewed
• [Journal Article] First-Principles Investigation of the Na+ Ion Transport Property in Oxyfluorinated Titanium (IV) Phosphate Na3Ti2P2O10F (2016)
  • 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
  • Peer Reviewed
• [Journal Article] Association of defects in doped non-stoichiometric ceria from first principles (2016)
  • 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
  • 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 method (2016)
  • 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
  • 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
  • Peer Reviewed
• [Journal Article] High-capacity electrode materials for rechargeable lithium batteries: Li3NbO4-based system with cation-disordered rocksalt structure (2015)
  • 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
  • Peer Reviewed
• [Journal Article] Insights into the Lithium-Ion Conduction Mechanism of Garnet-Type Cubic Li5La3Ta2O12 by ab-Initio Calculations (2015)
  • 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
  • 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 Cells (2015)
  • 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
  • Peer Reviewed
• [Journal Article] Efficient automatic screening for Li ion conductive inorganic oxides with bond valence pathway models and percolation algorithm (2015)
  • 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
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Defect Formation Energy in Spinel LiNi0.5Mn1.5O4-δ Using Ab Initio DFT Calculations (2015)
  • 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
  • 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 Cathode (2014)
  • 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
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Alkali Ion Transport in Tavorite-Type ABTO₄X (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
  • Peer Reviewed
• [Journal Article] New Insight into Structural Evolution in Layered NaCrO2 during Electrochemical Sodium Extraction (2014)
  • 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
  • Peer Reviewed
• [Journal Article] Effects of Gallium Doping in Garnet-Type Li7La3Zr2O12 Solid Electrolytes (2014)
  • 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
  • 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 Effect (2014)
  • 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
  • Peer Reviewed
• [Journal Article] Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr, La)3Fe2O7-d (2014)
  • 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
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Morphology and surface structure of cubic BaTiO₃ using first-principles density functional theory (2013)
  • 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
  • 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 theory (2013)
  • Author(s): Masanobu NAKAYAMA, Randy JALAM, Toshihiro KASUGA
  • Journal Title: Solid State Ionics Volume: in press
  • 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
• [Presentation] Molecular Dynamics Simulation Study on the Lithium Ion Transport of Doped Garnet-Type Solid ectrolytes (2016)
  • Author(s): Randy Jalem, Masanobu Nakayama
  • Organizer: EMN Ceramics
  • Place of Presentation: Hongkong, China
  • Year and Date: 2016-01-25
  • 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
  • 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
• [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
• [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
  • Invited
• [Presentation] Computational and Experimental Studies on Garnet-type Li ion Conductors as Solid Electrolyte of Li ion Battery (2015)
  • 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
  • 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
• [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
• [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
  • 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
• [Presentation] Ab Initio-based Computational Study on Garnet-Type Li Conductor Li7La3Zr2O12 (2015)
  • 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
  • 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
  • Invited
• [Presentation] Ab Initio Molecular Dynamics Study of Ion Transport in Battery Materials (2015)
  • 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
  • Int'l Joint Research / Invited
• [Presentation] An efficient rule-based screening approach for discovering fast ion conductors using density functional theory and informatics (2015)
  • Author(s): Masanobu NAKAYAMA, Randy Jalem
  • Organizer: Energy Materials Nanotechnology (EMN) Cancun Meeting
  • Place of Presentation: Cancun Mexico
  • Year and Date: 2015-06-08
  • 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
  • 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
• [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
• [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
• [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
• [Presentation] An Efficient DFT-Based Material Screening Method Assisted by Multivariate Modeling Techniques (2014)
  • 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
  • Invited
• [Presentation] Efficient Search of Fast Lithium Ionic Conductors Through Ab Initio-based Computational Methods and Material Informatics (2014)
  • 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
  • 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
• [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
• [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
• [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
• [Presentation] Calculation of Arrangement of Oxygen/vacancy in Layered GdBaCo2O5+δ by First-principles DFT with Monte Carlo Simulations (2013)
  • 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
• [Presentation] Oxygen defect structure in double perovskite GdBaCo2O5+δ by first-principles DFT with Monte Carlo simulations (2013)
  • 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
• [Presentation] Calculation of Oxygen Defect Structure in Layered GdBaCo2O5+δ by First-principles DFT with Monte Carlo Simulations (2013)
  • 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
• [Book] Introduction to Rational Molecular Modeling Approaches (2015)
  • Author(s): Randy Jalem, Masanobu Nakayama
  • Total Pages: 24
  • Publisher: John Wiley & Sons