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Theoretical Design of Nanoporous Materials for Hydrogen Storage Materials

Research Project

Project/Area Number 18310067
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Nanostructural science
Research InstitutionTohoku University

Principal Investigator

KAWAZOE Yoshiyuki  Tohoku University, 金属材料研究所, 教授 (30091672)

Co-Investigator(Kenkyū-buntansha) BELOSLUDOV Rodion  東北大学, 金属材料研究所, 助教 (10396517)
SAHARA Ryoji  東北大学, 金属材料研究所, 助教 (30323075)
MIZUSEKI Hiroshi  東北大学, 金属材料研究所, 准教授 (00271966)
TAKAHASHI Masae  東北大学, 金属材料研究所, 准教授 (80183854)
INERBAEV Talgat  東北大学, 金属材料研究所, 助教 (90431600)
HONGOU Kenta  東北大学, 金属材料研究所, 研究支援者 (60405040)
WENG Hngming  東北大学, 金属材料研究所, 研究支援者 (30447172)
NISHIMATU Takeshi  東北大学, 金属材料研究所, 助教 (70323095)
Project Period (FY) 2006 – 2008
Project Status Completed (Fiscal Year 2008)
Budget Amount *help
¥17,950,000 (Direct Cost: ¥15,100,000、Indirect Cost: ¥2,850,000)
Fiscal Year 2008: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000)
Fiscal Year 2007: ¥6,500,000 (Direct Cost: ¥5,000,000、Indirect Cost: ¥1,500,000)
Fiscal Year 2006: ¥5,600,000 (Direct Cost: ¥5,600,000)
Keywords金属有機構造体 / 動的安定性 / 吸着エネルギー / 水素ハイドレート / ヘルプガス / プロパン / 第一原理計算 / 格子動力学 / 金属機構造体 / 吸着工ネルギー / メタンハイドレート / メタン / 自己保存効果 / 分子動力学 / 格子力学 / 熱力的性質 / ミクロ孔金属錯体物質 / 動力学的安定性 / THF / 熱力学的性質
Research Abstract

水素貯蔵材料として水素ハイドレートが注目を集めている。ハイドレートを水素貯蔵材料として使うために、広範囲の圧力、温度領域でこれらの相の安定性と水素貯蔵量の情報を求める計算手法を開発した。有機金属構造体MOFに関してはFe, Cu, Co, Ni, Znを含むMOFにLiを付加した系の安定構造と水素分子吸着エネルギーを評価し、ZnのMOF-5系が水素貯蔵材料として好ましい物性を持つことを明らかにした。

Report

(4 results)
  • 2008 Annual Research Report   Final Research Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • Research Products

    (24 results)

All 2009 2008 2007 2006 Other

All Journal Article (10 results) (of which Peer Reviewed: 6 results) Presentation (14 results)

  • [Journal Article] Potential of AIN Nanostructures as Hydrogen Storage Materials2009

    • Author(s)
      Qiang Wang, Qiang Sun, Puru Jena, Yoshiyuki Kawazoe
    • Journal Title

      ACS Nano 3

      Pages: 621-626

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Potential of AIN Nanostructures as Hydrogen Storage Materials2009

    • Author(s)
      Qian Wang, Qiang Sun, Puru Jena, and Yoshiyuki Kawazoe
    • Journal Title

      ACS Nano 3

      Pages: 621-6260

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Crystal-like low frequency phonons in the low-density amorphous and high-density amorphous ices2008

    • Author(s)
      R. V. Belosludov, O. S. Subbotin, H. Mizuseki, P. M. Rodger, Y. Kawazoe and V. R. Belosludov
    • Journal Title

      J. Chem. Phys. 129

      Pages: 114507-114507

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Modeling the self-preservation effect in Gas hydrate/Ice systems, materials Transactions2007

    • Author(s)
      Subbotin O.S., Belosludov V.R., Ikeshoji T, Brodskaya E.N., Piotrovskaya E.M., Sizov V., Belosludov R.V., Kawazoe Y.
    • Journal Title

      48

      Pages: 2114-2118

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Physical and Chemical properties of Gas Hydrates : Theoretical Aspects of Energy Storage Application2007

    • Author(s)
      BELOSLUDOV ladimir R., SUBBOTIN Oleg S., KRUPSKII Dmitrii S., BELOSLUDOV Rodion V., KAWAZOE Yoshiyuki, KUDOH Jun-Ichi
    • Journal Title

      Materials Transactions 48

      Pages: 704-710

    • NAID

      130004453533

    • Related Report
      2008 Final Research Report
    • Peer Reviewed
  • [Journal Article] Modeling the Self-Preservation Effect in Gas Hydrate/Ice Sustems. O. S. Subbotin2007

    • Author(s)
      R. V. Belosludov
    • Journal Title

      Materials Transations 48

      Pages: 2114-2118

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Physical and Chemical Properties of Gas Hydrates : Theoretical Aspects of Energy Storage Application2007

    • Author(s)
      V.R.Belosludov
    • Journal Title

      Materials Transactions 48

      Pages: 704-710

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Dynamics and Equation of State of Hydrogen Clathrate Hydrate as a Function of Cage Occupation2006

    • Author(s)
      T.M.Inerbaev
    • Journal Title

      Comp. Mat. Sci 36

      Pages: 229-233

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Modelling of the structure and vibrational properties of LDA, HDA, and VHDA amorphous ices2006

    • Author(s)
      O.S.Subbotin
    • Journal Title

      Comp. Mat. Sc 36

      Pages: 253-257

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Modeling the self-preservation effect in gas hydrate/ice systems

    • Author(s)
      O.S.Subbotin
    • Journal Title

      Materials Transactions (In Press)

    • Related Report
      2006 Annual Research Report
  • [Presentation] 起算材料科学のフロンティア : 新たな飛躍を目指して・水素エネルギー材料2009

    • Author(s)
      水関博志
    • Organizer
      金属学会平成21年度春季大会
    • Place of Presentation
      東京都・千代田区
    • Year and Date
      2009-03-28
    • Related Report
      2008 Annual Research Report 2008 Final Research Report
  • [Presentation] 半経験的ポテンシャルによるBaTiO3とPbTiO3の分子動力学シミュレーション2009

    • Author(s)
      西松毅
    • Organizer
      日本物理学会第64回年次大会
    • Place of Presentation
      東京都・豊島区
    • Year and Date
      2009-03-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] Theoretical Study of Quantum Dot / Organic Ligand Interface for Application in Early cancer Detection2009

    • Author(s)
      BELOSLUDOV R. V.
    • Organizer
      6^<th> International Conference on Biomedical Application of Nanotechnology
    • Place of Presentation
      ドイツ・ベルリン
    • Year and Date
      2009-03-05
    • Related Report
      2008 Annual Research Report
  • [Presentation] Theoretical Prediction of Clean Nanoscale Materials Saving Energy2009

    • Author(s)
      川添 良幸
    • Organizer
      ICASM2009
    • Place of Presentation
      インド・マデュライ
    • Year and Date
      2009-01-08
    • Related Report
      2008 Final Research Report
  • [Presentation] Theoretical Prediction of Clean Nanoscale Materials saving Energy2009

    • Author(s)
      川添 良幸
    • Organizer
      ICASM 2009
    • Place of Presentation
      インド・マデュライ
    • Year and Date
      2009-01-08
    • Related Report
      2008 Annual Research Report
  • [Presentation] Theoretical Study on Transport Properties of One-Dimen Nanosystems2008

    • Author(s)
      BELOSLUDOV R. V.
    • Organizer
      The 8^<th> Conference on Nano-Molecular Electronics (ICNME 2008)
    • Place of Presentation
      兵庫県・神戸市
    • Year and Date
      2008-12-17
    • Related Report
      2008 Annual Research Report
  • [Presentation] 第一原理計算プログラムパッケージTOMBOを用いた水素吸蔵材料に対する全電子混合基底計算2008

    • Author(s)
      水関 博志
    • Organizer
      第7回日本金属学会東北支部研究発表大会
    • Place of Presentation
      宮城県・名取市
    • Year and Date
      2008-11-29
    • Related Report
      2008 Final Research Report
  • [Presentation] 第三原理計算プログラムパッケージTOMBOを用いた水素久藏材料に対する全電子混合基底計算2008

    • Author(s)
      水関博志
    • Organizer
      第7回日本金属学会東北支部研究発表大会
    • Place of Presentation
      宮城県・名取市
    • Year and Date
      2008-11-29
    • Related Report
      2008 Annual Research Report
  • [Presentation] Ab Initio Study on the Wuantum Dot Organic Ligand Interface : Effect of corer Structure in Cytotoxity2008

    • Author(s)
      BELOSLUDOV R.V.
    • Organizer
      International Nanobio & CleanTech2008
    • Place of Presentation
      アメリカ・サンフランシスコ
    • Year and Date
      2008-10-28
    • Related Report
      2008 Final Research Report
  • [Presentation] Ab Initio Study on the Quantum Dot Organic Ligand Interface : Effect of corer Structure in Cytotoxity2008

    • Author(s)
      BELOSLUDOV R. V.
    • Organizer
      International Nanobio & CleanTech 2008
    • Place of Presentation
      アメリカ・サンフランシスコ
    • Year and Date
      2008-10-28
    • Related Report
      2008 Annual Research Report
  • [Presentation] BaTiO3強誘電体薄膜キャパシターのヒステリシス・ループの分子動力学計算2008

    • Author(s)
      西松毅
    • Organizer
      日本物理学会2008年秋季大会
    • Place of Presentation
      岩手県・盛岡市
    • Year and Date
      2008-09-21
    • Related Report
      2008 Annual Research Report
  • [Presentation] Ab initio Calculations of Wuantum Transport through Atomic and Molecular Wires2008

    • Author(s)
      水関 博志
    • Organizer
      CECAM国際会議、2008/06/11、フランス・リヨン
    • Place of Presentation
      フランス・リヨン
    • Year and Date
      2008-06-11
    • Related Report
      2008 Final Research Report
  • [Presentation] Ab initio Calculations of Quantum Transport through Atomic and Molecular Wires2008

    • Author(s)
      水関博志
    • Organizer
      CECAM国際会議
    • Place of Presentation
      フランス・リヨン
    • Year and Date
      2008-06-11
    • Related Report
      2008 Annual Research Report
  • [Presentation] Molecular dynamics simulations of hysteresis loops for BaTiO3 Ferroelectric thin-film capacitors using the feram code2008

    • Author(s)
      西松毅
    • Organizer
      The 1^<st> International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
    • Place of Presentation
      東京都・江東区
    • Year and Date
      2008-06-05
    • Related Report
      2008 Annual Research Report

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Published: 2006-04-01   Modified: 2021-04-07  

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