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水素吸蔵の量子的原理:新規材料設計への展開

Research Project

Project/Area Number 18033029
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionKyoto University

Principal Investigator

長谷川 淳也  Kyoto University, 工学研究科, 助教 (30322168)

Project Period (FY) 2006 – 2007
Project Status Completed (Fiscal Year 2007)
Budget Amount *help
¥1,700,000 (Direct Cost: ¥1,700,000)
Fiscal Year 2007: ¥300,000 (Direct Cost: ¥300,000)
Fiscal Year 2006: ¥1,400,000 (Direct Cost: ¥1,400,000)
Keywords水素吸蔵 / 配位空間 / 量子論 / 分極相互作用 / 静電場 / 量子化学 / ポテンシャル面 / 荷電分極
Research Abstract

分散力・誘起力・軌道相互作用の制御系としての水素吸着場の設計
これまでに報告されている水素吸蔵系について、水素分子と吸着サイトとの分子間相互作用を研究した。金属や金属酸化物を含む系において、相互作用エネルギーの分割解析をおこなった。その結果、水素の吸着において、外的な静電場における水素分子の分極が重要であることがわかった。軌道間相互作用については、水素分子への電子流入は比較的小さいことが分かった。
これまでに報告されている水素吸蔵材料は、水素の解離吸着に至る金属や金属酸化物、弱いvan der Waals相互作用により分子状吸着する炭素材料の両極が知られている。その中間領域を開拓するためには軌道間相互作用を最適に制御する必要がある。
得られた結果を基に水素吸蔵に最適と考えられる分子間相互作用を有するモデル系を構築した。これに基づいて現実の配位空間の設計に用いる可能性がある材料分子をスクリーニングした。共同研究を行なう実験グループとのディスカッションを通して実現可能な材料分子の選択を行った。

Report

(2 results)
  • 2007 Annual Research Report
  • 2006 Annual Research Report
  • Research Products

    (23 results)

All 2008 2007 2006

All Journal Article (15 results) (of which Peer Reviewed: 7 results) Presentation (8 results)

  • [Journal Article] Exploring Photo-Biology and Bio-Spectroscopy with the SAC-CI (Symmetry-Adapted Cluster-Configuration Interaction) Method2008

    • Author(s)
      J. Hasegawa and H. Nakatsuji
    • Journal Title

      Radiation Induced Molecular Phenomena in Nucleic Acid: A Comprehensive Theoretical and Experimental Analysis (印刷中)

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Review of the SAC-CI Applications to the Excited States of Porphyrin Compounds: How Q-band absorptions are controlled?2008

    • Author(s)
      J. Hasegawa and H. Nakatsuji
    • Journal Title

      Computing Lett. (印刷中)

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Red Light in Chemiluminescence and Yellow-green Light in Bioluminescence: Color-tuning Mechanism of Firefly, Photinus pyralis, studied by the SAC-CI2007

    • Author(s)
      Naoki Nakatani, Jun-ya Hasegawa, Hiroshi Nakatsuji
    • Journal Title

      J. Am. Chem. Soc. 129

      Pages: 8756-8765

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Excited States of GFP Chromophore and Active Site Studied by the SAC-CI method: Effect of Protein-environment and Mutations2007

    • Author(s)
      J. Hasegawa, K. Fujimoto, B. Swerts, T. Miyahara, and H. Nakatsuji
    • Journal Title

      J. Comp. Chem 28

      Pages: 2443-2452

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] SAC-CI Theoretical Study on the Excited States of Lumiflavin: Structure, Excitation Spectrum, and Solvation Effect2007

    • Author(s)
      J. Hasegawa, S. Bureekaew, and H. Nakatsuji
    • Journal Title

      J. Photochem. Photobiology A: Chemistry 189

      Pages: 205-210

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins2007

    • Author(s)
      K. Fujimoto, S. Hayashi, J. Hasegawa, and H. Nakatsuji
    • Journal Title

      J. Chem. Theory Comput 3

      Pages: 605-618

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Excited and ionized states of ozone studied by the MEG (multi-exponentially generated) / EX (excited)-MEG method2007

    • Author(s)
      Y. Ohtsuka, J. Hasegawa, and H. Nakatsuji
    • Journal Title

      Chem. Phys. 332

      Pages: 262-270

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] SAC-CI Theoretical Study on the Excited States of Lumiflavin : Structure, Excitation Spectrum, and Solvation Effect2007

    • Author(s)
      J Hasegawa, S.Bureekaew, H.Nakatsuji
    • Journal Title

      J.Photochem.Photobiology A : Chemistry (印刷中)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Excited and ionized states of ozone studied by the MEG (multi-exponentially generated) / EX(excited)-MEG method2007

    • Author(s)
      Y.Ohtsuka, J.Hasegawa, H.Nakatsuji
    • Journal Title

      Chemical Physics (印刷中)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Excited States of GFP Chromophore and Active Site Studied by the SAC-CI method : Effect of Protein-environment and Mutations2007

    • Author(s)
      J.Hasegawa, K.Fujimoto, B.Swerts, T.Miyahara, H.Nakatsuji
    • Journal Title

      J.Computational Chemistry (印刷中)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins2007

    • Author(s)
      K.Fujimoto, S.Hayashi, J.Hasegawa, H.Nakatsuji
    • Journal Title

      J.Chem.Theory Comput. 3

      Pages: 605-618

    • Related Report
      2006 Annual Research Report
  • [Journal Article] On the color-tuning mechanism of Human-Blue visual pigment : SAC-CI and QM/MM study2006

    • Author(s)
      K.Fujimoto, J.Hasegawa, S.Hayashi, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. 423

      Pages: 252-256

    • Related Report
      2006 Annual Research Report
  • [Journal Article] On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes2006

    • Author(s)
      H.Nakashima, J.Hasegawa, H.Nakatsuji
    • Journal Title

      J.Comp.Chem. 27

      Pages: 1363-1372

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method2006

    • Author(s)
      S.Bureekaew, J.Hasegawa, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. 425

      Pages: 367-37

    • Related Report
      2006 Annual Research Report
  • [Journal Article] On the reversible O2 binding of the Fe-porphyrin complex2006

    • Author(s)
      H.Nakashima, J.Hasegawa, H.Nakatsuji
    • Journal Title

      J.Comp.Chem. 27

      Pages: 426-433

    • Related Report
      2006 Annual Research Report
  • [Presentation] SAC-CI study on the primary events in photobiological processes(招待講演)2008

    • Author(s)
      J. Hasegawa
    • Organizer
      第88回日本化学会春季年会アジア国際シンポジウム
    • Place of Presentation
      立教大学東京
    • Year and Date
      2008-03-28
    • Related Report
      2007 Annual Research Report
  • [Presentation] 紅色光合成細菌の反応中心の励起状態と電子移動:電子理論による研究(依頼講演)2008

    • Author(s)
      長谷川淳也
    • Organizer
      分子研研究会「分子の視点から見る光合成」
    • Place of Presentation
      分子科学研究所
    • Related Report
      2007 Annual Research Report
  • [Presentation] Quantum Chemical Approach to Photobiology: Excited States of Photosynthetic Reaction Centers, Fluorescent Proteins, and Human Visual Cone Pigments(招待講演)2007

    • Author(s)
      J. Hasegawa
    • Organizer
      Photosynthesis and Enzyme Reactions
    • Place of Presentation
      大阪市立大学
    • Year and Date
      2007-11-29
    • Related Report
      2007 Annual Research Report
  • [Presentation] 光合成細菌の反応中心における励起状態と電子移動:量子化学の視点から(招待講演)2007

    • Author(s)
      長谷川淳也
    • Organizer
      有機固体冬の学校
    • Place of Presentation
      箱根
    • Related Report
      2007 Annual Research Report
  • [Presentation] Color-tuning mechanism of human visual cone pigments(招待講演)2007

    • Author(s)
      J. Hasegawa
    • Organizer
      The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
    • Place of Presentation
      京都大学
    • Related Report
      2007 Annual Research Report
  • [Presentation] SAC-CI study of the Color-tuning Mechanism in Photobiology(招待講演)2007

    • Author(s)
      J. Hasegawa
    • Organizer
      The Third Asian-Pacific Conference of Theoretical and Computational Chemistry (APCTCC)
    • Place of Presentation
      Beijing
    • Related Report
      2007 Annual Research Report
  • [Presentation] Color-tuning in Photobiology: A SAC-CI study(招待講演)2007

    • Author(s)
      J. Hasegawa
    • Organizer
      International Symposium on Molecular Theory for Real Systems, Kyoto
    • Place of Presentation
      京都大学
    • Related Report
      2007 Annual Research Report
  • [Presentation] Exploring Photobiology with the SAC-CI method(招待講演)2007

    • Author(s)
      J. Hasegawa
    • Organizer
      Molecular Response to Electronic Excitation
    • Place of Presentation
      ドイツ
    • Related Report
      2007 Annual Research Report

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Published: 2006-04-01   Modified: 2018-03-28  

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