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Unravelling the cohesion in complex hydrides for materials exploration

Research Project

Project/Area Number 26820312
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Structural/Functional materials
Research InstitutionTohoku University

Principal Investigator

Takagi Shigeyuki  東北大学, 金属材料研究所, 助教 (50409455)

Project Period (FY) 2014-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywords錯体水素化物 / 水素 / 遷移金属 / 化学結合 / 配位子場 / 電気陰性度 / 18電子則 / 水素貯蔵
Outline of Final Research Achievements

Complex hydrides have attracted attention for many years because of their many potential functionalities, including hydrogen storage, fast-ionic conductivity and superconductivity. In this study, by means of a combined theoretical/experimental approach, we investigated the cohesion in complex hydrides in order to obtain knowledge for exploration of new materials. We developed several guidelines for materials exploration and successfully synthesized several new complex hydrides with high hydrogen density.

Report

(3 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • Research Products

    (35 results)

All 2016 2015 2014

All Journal Article (10 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 10 results,  Acknowledgement Compliant: 7 results,  Open Access: 4 results) Presentation (23 results) (of which Int'l Joint Research: 4 results,  Invited: 3 results) Book (2 results)

  • [Journal Article] Metallic Intermediate Hydride Phase of LaMg2Ni with Ni-H Covalent Bonding: Precursor State for Complex Hydride Formation2016

    • Author(s)
      K. Miwa, T. Sato, M. Matsuo, K. Ikeda, T. Otomo, S. Deledda, B. C. Hauback, G. Li, S. Takagi, S. Orimo
    • Journal Title

      J. Phys. Chem. C

      Volume: 120 Issue: 11 Pages: 5926-5931

    • DOI

      10.1021/acs.jpcc.6b00341

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Extending the Applicability of the Goldschmidt Tolerance Factor to Arbitrary Ionic Compounds2016

    • Author(s)
      T. Sato, S. Takagi, S. Deledda, B. C. Hauback, S. Orimo
    • Journal Title

      Sci. Rep.

      Volume: 6 Issue: 1 Pages: 23592-23592

    • DOI

      10.1038/srep23592

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] True boundary for the formation of homoleptic transition-metal hydride complexes2015

    • Author(s)
      S. Takagi, Y. Iijima, T. Sato, H. Saitoh, K. Ikeda, T. Otomo, K. Miwa, T. Ikeshoji, K. Aoki, S. Orimo
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 54 Issue: 19 Pages: 5650-5653

    • DOI

      10.1002/anie.201500792

    • Related Report
      2015 Annual Research Report 2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Recent progress in hydrogen-rich materials from the perspective of bonding flexibility of hydrogen2015

    • Author(s)
      S. Takagi, S. Orimo
    • Journal Title

      Scripta Materialia

      Volume: 109 Pages: 1-5

    • DOI

      10.1016/j.scriptamat.2015.07.024

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Complex transition metal hydrides incorporating ionic hydrogen: Synthesis and characterization of Na2Mg2FeH8 and Na2Mg2RuH82015

    • Author(s)
      T.D. Humphries, S. Takagi, G Li, M. Matsuo, T. Sato, M.H. Sorby, S. Deledda, B.C. Hauback, S, Orimo
    • Journal Title

      Journal of Alloys and Compounds

      Volume: in press Pages: S347-S352

    • DOI

      10.1016/j.jallcom.2014.12.113

    • Related Report
      2015 Annual Research Report 2014 Research-status Report
    • Peer Reviewed
  • [Journal Article] Multi-Phonon Excitations in Fe 2p RIXS on Mg2FeH62015

    • Author(s)
      K. Kurita, D. Sekiba, I. Harayama, K. Chito, Y. Harada, H. Kiuchi, M. Oshima, S. Takagi, M. Matsuo, R. Sato, K. Aoki, S. Orimo
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 84 Issue: 4 Pages: 043201-043201

    • DOI

      10.7566/jpsj.84.043201

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Journal Article] Enhanced tunability of thermodynamic stability of complex hydride by the incorporation of H- anions2014

    • Author(s)
      S. Takagi, T.D. Humphries, K. Miwa, S. Orimo
    • Journal Title

      Applied Physics Letters

      Volume: 104 Issue: 20

    • DOI

      10.1063/1.4878775

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Li4FeH6: iron-containing complex hydride with high gravimetric hydrogen density2014

    • Author(s)
      H. Saitoh, S. Takagi, M. Matsuo, Y. Iijima, N. Endo, K. Aoki, S. Orimo
    • Journal Title

      APL Materials

      Volume: 2 Issue: 7 Pages: 076103-076103

    • DOI

      10.1063/1.4886219

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Raman and Infrared Spectroscopic Studies on Li<sub>4</sub>RuH<sub>6</sub> Combined with First-Principles Calculations2014

    • Author(s)
      T. Sato, S. Takagi, M. Matsuo, K. Aoki, S. Deledda, B.C. Hauback, S. Orimo
    • Journal Title

      MATERIALS TRANSACTIONS

      Volume: 55 Issue: 8 Pages: 1117-1121

    • DOI

      10.2320/matertrans.MG201403

    • NAID

      130004455350

    • ISSN
      1345-9678, 1347-5320
    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Magnesium ion dynamics in Mg(BH4)2(1-x)X2x (X=Cl or AlH4) from first-principles molecular dynamics simulations2014

    • Author(s)
      T. Ikeshoji, E.Tsuchida, S.Takagi, M.Matsuo, and S.Orimo
    • Journal Title

      RSC Advances

      Volume: 4 Issue: 3 Pages: 1366-1370

    • DOI

      10.1039/c3ra42453g

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Presentation] 水素 9 配位錯イオンを含む新たな錯体水素化物の理論探索と合成2016

    • Author(s)
      髙木成幸, 齋藤寛之, 佐藤豊人, 飯島祐樹, 池田一貴, 松尾元彰, 池庄司民夫, 三輪和利, 大友季哉, 折茂慎一
    • Organizer
      日本金属学会2016年春期(第158回)大会
    • Place of Presentation
      東京
    • Year and Date
      2016-03-23
    • Related Report
      2015 Annual Research Report
  • [Presentation] 中性子非弾性散乱を用いたAl系錯体水素化物におけるAl-H結合の振動モード観測2016

    • Author(s)
      佐藤豊人 , A.J. Ramirez-Cuesta, L. Daemen, Y. Cheng, 髙木成幸, 富安啓輔, 折茂慎一
    • Organizer
      日本金属学会2016年春期(第158回)大会
    • Place of Presentation
      東京
    • Year and Date
      2016-03-23
    • Related Report
      2015 Annual Research Report
  • [Presentation] LaMg2Ni-H系の金属中間相LaMg2Ni4.6に対する第一原理計算2016

    • Author(s)
      三輪和利, 佐藤豊人, 松尾元彰, 池田一貴, 大友季哉, S. Deledda, B.C. Hauback, 李関喬, 髙木成幸, 折茂慎一
    • Organizer
      日本金属学会2016年春期(第158回)大会
    • Place of Presentation
      東京
    • Year and Date
      2016-03-23
    • Related Report
      2015 Annual Research Report
  • [Presentation] 第一原理計算と量子ビームによる高密度水素化物探索2016

    • Author(s)
      高木成幸, 齋藤寛之, 池田一貴, 大友季哉, 折茂慎一
    • Organizer
      第7回MLFシンポジウム
    • Place of Presentation
      つくば
    • Year and Date
      2016-03-15
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] Exploration of hydrogen-rich materials2016

    • Author(s)
      S. Takagi, Y. Iijima, T. Sato, H. Saitoh, K. Ikeda, T. Otomo, K. Miwa, T. Ikeshoji, K. Aoki, S. Orimo
    • Organizer
      10th International Symposium Hydrogen & Energy
    • Place of Presentation
      蔵王
    • Year and Date
      2016-02-21
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Syntheses of novel hydrides under high pressuere2016

    • Author(s)
      H. Saitoh, S. Takagi, K. Aoki, S. Orimo
    • Organizer
      10th International Symposium Hydrogen & Energy
    • Place of Presentation
      蔵王
    • Year and Date
      2016-02-21
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Crystal structure indicator: The ionic filling fraction of hydrides with arbitrary arranged ionic components2016

    • Author(s)
      T. Sato, S. Takagi, S. Deledda, B. C. Hauback, S. Orimo
    • Organizer
      10th International Symposium Hydrogen & Energy
    • Place of Presentation
      蔵王
    • Year and Date
      2016-02-21
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] How cations move in boron-hydride electrolytes: First-principals molecular dynamics2016

    • Author(s)
      T. Ikeshoji, A. Unemoto, S. Takagi, M. Matsuo, S. Orimo
    • Organizer
      10th International Symposium Hydrogen & Energy
    • Place of Presentation
      蔵王
    • Year and Date
      2016-02-21
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 高水素密度材料の理論探索2015

    • Author(s)
      髙木成幸, 齋藤寛之, 佐藤豊人, 飯島祐樹, 池庄司民夫, 青木勝敏, 折茂 慎一
    • Organizer
      第56回高圧討論会
    • Place of Presentation
      広島
    • Year and Date
      2015-11-10
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 放射光その場観察を利用した金属錯体水素化物の高温高圧合成研究2015

    • Author(s)
      齋藤寛之, 髙木成幸, 飯島祐樹, 佐藤豊人, 松尾元彰, 青木勝敏, 折茂 慎一
    • Organizer
      第56回高圧討論会
    • Place of Presentation
      広島
    • Year and Date
      2015-11-10
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 遷移金属錯イオンの対称性と水素の配位子場効果2015

    • Author(s)
      髙木 成幸, 齋藤 寛之、三輪 和利、折茂 慎一
    • Organizer
      第2回水素化物に関わる次世代学術・応用展開研究会
    • Place of Presentation
      金沢
    • Year and Date
      2015-10-22
    • Related Report
      2015 Annual Research Report
  • [Presentation] 新規水素化物の結晶構造を決定するプロセス2015

    • Author(s)
      佐藤豊人, 高木 成幸, S. Deledda, B.C. Hauback, 折茂 慎一
    • Organizer
      第2回水素化物に関わる次世代学術・応用展開研究会
    • Place of Presentation
      金沢
    • Year and Date
      2015-10-22
    • Related Report
      2015 Annual Research Report
  • [Presentation] クロム系高配位錯イオンを含む錯体水素化物の理論探索と合成2015

    • Author(s)
      髙木成幸, 飯島祐樹, 佐藤豊人, 齋藤寛之, 池田一貴, 大友季哉, 三輪和利, 池庄司民夫, 青木勝敏, 折茂慎一
    • Organizer
      日本金属学会2015年秋期(第157回)大会
    • Place of Presentation
      福岡
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 高密度水素化物実現を目指した高温高圧合成研究2015

    • Author(s)
      齋藤寛之, 髙木成幸, 青木勝敏, 折茂慎一
    • Organizer
      日本金属学会2015年秋期(第157回)大会
    • Place of Presentation
      福岡
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 結晶構造解析における最適な単位胞及び組成比決定のための指標の構築2015

    • Author(s)
      佐藤豊人, 髙木成幸, S. Deledda, B.C. Hauback, 折茂慎一
    • Organizer
      日本金属学会2015年秋期(第157回)大会
    • Place of Presentation
      福岡
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 塩化物イオンを含むAl系錯体水素化物の脱水素化反応2015

    • Author(s)
      佐藤豊人, 赤城拓馬, 髙木成幸, Stefano Deledda, B. C. Hauback, 折茂 慎一
    • Organizer
      日本金属学会2015年春期(第156回)大会
    • Place of Presentation
      東京大学(東京都目黒区)
    • Year and Date
      2015-03-18 – 2015-03-20
    • Related Report
      2014 Research-status Report
  • [Presentation] 8族元素を含む錯体水素化物の合成と結晶構造及び、格子振動2014

    • Author(s)
      尾形昂洋, 佐藤豊人, 髙木成幸, 齋藤寛之, 飯島祐樹, 青木勝敏, 折茂慎一
    • Organizer
      日本金属学会2014年秋期(第155回)大会
    • Place of Presentation
      名古屋大学(愛知県名古屋市)
    • Year and Date
      2014-09-24 – 2014-09-26
    • Related Report
      2014 Research-status Report
  • [Presentation] V80Ti20で観察された水素吸蔵量の回復現象に及ぼす水素化温度、添加元素の効果2014

    • Author(s)
      H. Kim, 德尾高宏, 榊浩司, 髙木成幸, 榎浩利, 岩瀬謙二, 折茂慎一, 中村優美子
    • Organizer
      日本金属学会2014年秋期(第155回)大会
    • Place of Presentation
      名古屋大学(愛知県名古屋市)
    • Year and Date
      2014-09-24 – 2014-09-26
    • Related Report
      2014 Research-status Report
  • [Presentation] 固相メタセシス反応によるAl系錯体水素化物の合成と結晶構造解析2014

    • Author(s)
      佐藤豊人, 赤城拓馬, 髙木成幸, S. Deledda, B. C. Hauback, 折茂慎一
    • Organizer
      日本金属学会2014年秋期(第155回)大会
    • Place of Presentation
      名古屋大学(愛知県名古屋市)
    • Year and Date
      2014-09-24 – 2014-09-26
    • Related Report
      2014 Research-status Report
  • [Presentation] 水素イオンを含む遷移金属錯体水素化物:材料探索ならびに安定性制御2014

    • Author(s)
      髙木成幸, T.D. Humphries, 三輪和利, 折茂慎一
    • Organizer
      日本金属学会2014年秋期(第155回)大会
    • Place of Presentation
      名古屋大学(愛知県名古屋市)
    • Year and Date
      2014-09-24 – 2014-09-26
    • Related Report
      2014 Research-status Report
  • [Presentation] Theoretical exploration and syntheses of complex transition metal hydrides with high gravimetric hydrogen density2014

    • Author(s)
      S. Takagi, H. Saitoh, T. Ikeshoji, K. Aoki, S. Orimo
    • Organizer
      International Symposium on Metal-Hydrogen Systems 2014 (MH2014)
    • Place of Presentation
      Manchester, UK
    • Year and Date
      2014-07-21 – 2014-07-25
    • Related Report
      2014 Research-status Report
  • [Presentation] Complex transition metal hydrides incorporating covalent and ionic hydrogen2014

    • Author(s)
      T.D. Humphries, G. Li, M. Matsuo, S. Takagi, M.H. Sørby, T. Sato, B.C. Hauback, S. Orimo
    • Organizer
      International Symposium on Metal-Hydrogen Systems 2014 (MH2014)
    • Place of Presentation
      Manchester, UK
    • Year and Date
      2014-07-21 – 2014-07-25
    • Related Report
      2014 Research-status Report
  • [Presentation] Synthesis, crystal structure and dehydrogenation reaction on a mixed alkali and alkaline-earth metal alanate LiCa(AlH4)32014

    • Author(s)
      T. Sato, S. Takagi, S. Deledda, B.C. Hauback, S. Orimo
    • Organizer
      International Symposium on Metal-Hydrogen Systems 2014 (MH2014)
    • Place of Presentation
      Manchester, UK
    • Year and Date
      2014-07-21 – 2014-07-25
    • Related Report
      2014 Research-status Report
  • [Book] The lightest metals: Science and technology from lithium to calcium2015

    • Author(s)
      H. Saito, S. Takagi, K. Aoki, S. Orimo
    • Total Pages
      8
    • Publisher
      John Wiley & Sons
    • Related Report
      2015 Annual Research Report
  • [Book] 水素利用技術集成 vol.4 高効率貯蔵技術、水素社会構築を目指して2014

    • Author(s)
      池田一貴, 髙木成幸, 大友季哉, 折茂慎一
    • Total Pages
      354
    • Publisher
      NTS出版
    • Related Report
      2014 Research-status Report

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Published: 2014-04-04   Modified: 2017-05-10  

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