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Ultra high-performance and -reliablity design of metal-organic materials for high-density hydrogen storage

Research Project

Project/Area Number 23241027
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Environmental technology/Environmental materials
Research InstitutionTohoku University

Principal Investigator

KAWAZOE Yoehiyuki  東北大学, 未来科学技術共同研究センター, 名誉教授 (30091672)

Co-Investigator(Kenkyū-buntansha) MIZUSEKI Hiroshi  韓国科学技術研究院, 主幹研究員 (00271966)
BELOSLUDOV Rodion  東北大学, 金属材料研究所, 准教授 (10396517)
SAHARA Ryoji  物質・材料研究機構, 元素戦略材料センター 構造材料ユニット 組織設計グループ, 主幹研究員 (30323075)
Project Period (FY) 2011-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥49,140,000 (Direct Cost: ¥37,800,000、Indirect Cost: ¥11,340,000)
Fiscal Year 2014: ¥10,270,000 (Direct Cost: ¥7,900,000、Indirect Cost: ¥2,370,000)
Fiscal Year 2013: ¥12,870,000 (Direct Cost: ¥9,900,000、Indirect Cost: ¥2,970,000)
Fiscal Year 2012: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
Fiscal Year 2011: ¥15,990,000 (Direct Cost: ¥12,300,000、Indirect Cost: ¥3,690,000)
Keywordsvan der Waals力 / グラフェン / クラスレート水和物 / 時間依存DFT計算 / 有機金属構造体 / 材料探索 / 材料設計 / 第一原理計算 / 数値シミュレーション / 全電子混合基底法 / ファンデ ルワールス力 / 金属酸化物構造体 / 水素貯蔵重量比 / スーパーコンピューター / 水素貯蔵材料 / シミュレーション研究 / MOF / 吸着エネルギー / ナノチューブ / Al(111)表面 / スピルオーバー過程
Outline of Final Research Achievements

Concerning the basis of energy problem solving, we have established an absolute strength estimation for van der Waals force, and applied it using ab initio computer simulation to gest-host systems such as hydrogen and other gas molecules included in metal organic frameworks, clathrate hydrates, and so on. The software developed in this study is a general one and applicable to many important systems, overcoming the present level of phenomenology to treat van der Waals force. It is
expected that the proposed various efficient and clean gas storage materials are realized experimentally and in the future commercialized in industries.

Report

(5 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Annual Research Report
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • Research Products

    (45 results)

All 2015 2014 2013 2012 2011

All Journal Article (21 results) (of which Peer Reviewed: 21 results) Presentation (24 results) (of which Invited: 15 results)

  • [Journal Article] Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage2015

    • Author(s)
      G. Z. Zhou, Q. Sung, Y. Kawazoe, and P. Jena
    • Journal Title

      INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

      Volume: Vol.40, No.9. Issue: 9 Pages: 3689-3696

    • DOI

      10.1016/j.ijhydene.2015.01.069

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] “Theoretical Investigation of Structures, Compositions, and Phase Transitions of Neon Hydrates Based on Ices Ih and II”2014

    • Author(s)
      Yu. Yu. Bozhko, O. S. Subbotin, V. M. Fomin, V. R. Belosludov and Y. Kawazoe
    • Journal Title

      J. Eng. Thermophys.

      Volume: vol.23, iss.1 Issue: 1 Pages: 20-26

    • DOI

      10.1134/s1810232814010032

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] “Theoretical Investigation of Structures and Compositions of Double Neon-Methane Clathrate Hydrates, Depending on Gas Phase Composition and Pressure”2014

    • Author(s)
      Yu. Yu. Bozhko, O. S. Subbotin, V. M. Fomin, V. R. Belosludov and Y. Kawazoe,
    • Journal Title

      J. Eng. Thermophys.

      Volume: vol.23, iss.1 Issue: 1 Pages: 9-19

    • DOI

      10.1134/s1810232814010020

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] “Lithium-doped Triazine-based Graphitic C3N4 Sheet for Hydrogen Storage at Ambient Temperature”2014

    • Author(s)
      Guizhi Zhu, Kun Lu, Qiang Sun, Yoshiyuki Kawazoe amd Puru Jena
    • Journal Title

      Computational Materials Science

      Volume: vol.81 Pages: 275-279

    • DOI

      10.1016/j.commatsci.2013.08.015

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] “Stability and Composition of Helium Hydrates Based on Ices Ih and II at Low Temperatures”2014

    • Author(s)
      Rodion V. Belosludov, Yulia Y. Bozhko, Oleg S. Subbotin,‡ Vladimir R. Belosludov, Hiroshi Mizuseki, Yoshiyuki Kawazoe, and Vasily M. Fomin,
    • Journal Title

      J. Phys. Chem. C

      Volume: vol.118, iss.5 Issue: 5 Pages: 2587-2593

    • DOI

      10.1021/jp411241s

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Engineering of Band Gap in Metal-Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation2014

    • Author(s)
      Hung Q. Pham, Toan Mai, Nguyen-Nguyen Pham-Tran, Yoshiyuki Kawazoe, Hiroshi Mizuseki and Duc Nguyen-Manh
    • Journal Title

      J. Phys. Chem. C

      Volume: 118 Pages: 4567-4577

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrogen storage in TiO2 functionalized (10, 10) single walled carbon nanotube (SWCNT) e First principles study2014

    • Author(s)
      R. Lavanya, V.J. Surya, I. Lakshmi, K. Iyakutti, V. Vasu, H. Mizuseki and Y. Kawazoe
    • Journal Title

      Int. J. Hydrogen Energy

      Volume: 39 Issue: 10 Pages: 4973-4980

    • DOI

      10.1016/j.ijhydene.2014.01.048

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Improved Interaction of Hydrogen on Transition-Metal-Doped Al(100) Stepped Surface2014

    • Author(s)
      M. M. Zheng, Q. Ren, G. Chen and Y. Kawazoe
    • Journal Title

      J. Phys. Chem. C

      Volume: 118 Issue: 14 Pages: 7442-7450

    • DOI

      10.1021/jp500178y

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First Principles Studies on Hydrogen Storage in Single-walled Carbon Nanotube Functionalized with TiO22014

    • Author(s)
      M. Kanmani, R. Lavanya, D. Silambarasan, K. Iyakutti, V. Vasu and Y. Kawazoe
    • Journal Title

      Solid State Commun.

      Volume: 183 Pages: 1-7

    • DOI

      10.1016/j.ssc.2013.12.017

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Cooperatively Enhanced Catalytic Properties of Ti@Al(100) Near-surface Alloy for Aluminum Hydrogenation2014

    • Author(s)
      M. M. Zheng, S. L. Xiu, P. Zhao, Y. Zhang, H. Y. Liu, S. J. Li, T. Q. Ren, G. Chen and Y. Kawazoe
    • Journal Title

      Int. J. Hydrogen Energy

      Volume: 39 Issue: 23 Pages: 11963-11975

    • DOI

      10.1016/j.ijhydene.2014.06.024

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of Hydrogen Storage in Binary Hydrogen-methane Clathrate Hydrates2014

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

      J. Renewable Sustainable Energy

      Volume: 6 Issue: 5 Pages: 053132-053132

    • DOI

      10.1063/1.4899075

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] “Role of Single Walled Carbon Nanotube in Nanophase MgH2 Hydrogen Storage System”2013

    • Author(s)
      K. Iyakutti, R. Lavanya, V. J. Surya, V. Vasu, Y. Kawazoe and H. M izuseki
    • Journal Title

      Asian J. Chem

      Volume: Vol.25

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] “Investigation of Gas Sensing Property of Single Walled Carbon Nanotube”2013

    • Author(s)
      K. Iyakutti, V. J. Surya, G. Britta Mary, T. Suthan and Y. Kawazoe,
    • Journal Title

      Asian J. Chem.

      Volume: Suppl. Issue, Vol.25

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Modelling of the Phase Diagrams of Clathrate Hydrates for Hydrogen Storage Applications2012

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

      Mol. Sim.

      Volume: 38 Issue: 10 Pages: 773-780

    • DOI

      10.1080/08927022.2011.654204

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] An Atomistic Level Description of Guest Molecule Effect on the Formation of Hydrate Crystal Nuclei by Ab Initio Calculations2012

    • Author(s)
      R. V. Belosludov, H. Mizuseki, M. Souissi, Y. Kawazoe, J. Kudoh, O. S. Subbotin, T. Adamova, and V. R. Belosludov
    • Journal Title

      J. Str. Chem.

      Volume: 53 Pages: 619-626

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Investigation of Ozone Hydrate Formation Conditions2012

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

      J. Str. Chem.

      Volume: 53 Pages: 627-633

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Modification of Graphene as Active Hydrogen Storage Medium by Strain Engineering2012

    • Author(s)
      V. J. Surya, K. Iyakutti, H. Mizuseki, and Y. Kawazoe
    • Journal Title

      Comput. Mater. Sci.

      Volume: 65 Pages: 144-148

    • DOI

      10.1016/j.commatsci.2012.07.016

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Calcium-decorated Graphene for Hydrogen Storage : A van der Waals Density Functional Study2012

    • Author(s)
      V.Wang, H.Mizuseki, H.P.He, G.Chen, S.L.Zhang, Y.Kawazoe
    • Journal Title

      Comput.Mater.Sci.

      Volume: 55 Pages: 180-185

    • DOI

      10.1016/j.commatsci.2011.12.006

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First Principles Investigation on Carbon Nanostructures Functionalized with Borane : An Analysis on their Hydrogen Storage Capacity2011

    • Author(s)
      V.J.Surya, K.Iyakutti, V.P.Venkatesh, H.Mizuseki, Y.Kawazoe
    • Journal Title

      Physica E

      Volume: 43 Issue: 9 Pages: 1528-1534

    • DOI

      10.1002/pssb.201046532

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles Study of the H_2 Splitting Processes on Pure and Transition-metal-doped Al (111) Surfaces2011

    • Author(s)
      Q.Peng, G.Chen, L.J.Kang, H.Mizuseki, Y.Kawazoe
    • Journal Title

      Int.J.Hydrogen Energy

      Volume: 36 Issue: 20 Pages: 12742-12752

    • DOI

      10.1016/j.ijhydene.2011.07.052

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First Principles Study on Desorption of Chemisorbed Hydrogen Atoms from Singie-walled Carbon Nanotubes under External Electric Field2011

    • Author(s)
      V.J.Surya, K.Iyakutti, H.Mizuseki, Y.Kawazoe
    • Journal Title

      Int.J.Hydrogen Energy

      Volume: 36 Issue: 21 Pages: 13645-13656

    • DOI

      10.1016/j.ijhydene.2011.08.015

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Presentation] New Energy Harvesting Materials Search by Computer Simulation2015

    • Author(s)
      Yoshiyuki Kawazoe
    • Organizer
      ICCP9(The 9th International Conference on Computational Physics)
    • Place of Presentation
      National University of Singapore
    • Year and Date
      2015-01-07 – 2015-01-11
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] New Reliable Methods of Computational Materials Science as Future Standard2014

    • Author(s)
      Yoshiyuki Kawazoe
    • Organizer
      IWAMSN(7th International Workshop on Advanced Materials Science and Nanotechnology)
    • Place of Presentation
      Grrand Ha Long Hotel, Hanoi, Vietnam
    • Year and Date
      2014-11-03 – 2014-11-05
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Reliable Computer Simulation to Predict Efficient Clean Hydrogen Storage Materials2014

    • Author(s)
      Yoshiyuki Kawazoe
    • Organizer
      "Science of the Future" in St. Petersburg
    • Place of Presentation
      Saint Petersburg State University
    • Year and Date
      2014-09-17 – 2014-09-20
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Modeling of the Hydrogen Hydrates Phase Diagram in Wide Pressure Range2014

    • Author(s)
      Ravil Zhdanov, Oleg Subbotin, Vladimir Belosludov, Rodion Belosludov and Yoshiyuki Kawazoe
    • Organizer
      The8th International Conference on Gas Hydrates (ICGH8)
    • Place of Presentation
      China National Convention Centre, China
    • Year and Date
      2014-07-28 – 2014-08-01
    • Related Report
      2014 Annual Research Report
  • [Presentation] “Higher Level of Ab Initio Computer Simulation for Materials Design : How to Perform Theoretical Design of Materials”2013

    • Author(s)
      Yoshiyuki Kawazoe
    • Organizer
      International Symposium on Nanostructures and Their Applications in Renewable Energy (ISNARE-2013)
    • Place of Presentation
      Peking University,Beijing,China
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] “Modeling on Adsorption Properties in Novel Hydrogen Storage Materials”2013

    • Author(s)
      H. Mizuseki and Y. Kawazoe
    • Organizer
      International Symposium on Nanostructures and Their Applications in Renewable Energy (ISNARE-2013)
    • Place of Presentation
      Peking University,Beijing,China
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] “Development of the All-electron Mixed Basis Program, TOMBO”2013

    • Author(s)
      Kaoru Ohno, Riichi Kuwahara, Shota Ono, Hitoshi Adachi, Yoshifumi Noguchi, Marcel H. F. Sluiter, Ryoji Sahara and Yoshiyuki Kawazoe,
    • Organizer
      The Eighth General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (8thACCMS-VO)
    • Place of Presentation
      Tohoku University,Sendai,Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] “Hydrogen Storage in Ni+MgH2 and Ti+MgH2 clusters - A First Principles Study”2013

    • Author(s)
      K. Iyakutti, R. Lavanya, V. Vasu, V.J. Surya and Y. Kawazoe,
    • Organizer
      The Eighth General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (8thACCMS-VO)
    • Place of Presentation
      Tohoku University,Sendai,Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] “Role of Transition Metal in Catalyzing H2 Splitting”2013

    • Author(s)
      G. Chen and Y. Kawazoe,
    • Organizer
      The Eighth General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (8thACCMS-VO)
    • Place of Presentation
      Tohoku University,Sendai,Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] “Formalism for Calculation Van der Waals Dispersion Coefficients within the All-electron Mixed-basis Approach”2013

    • Author(s)
      V. R. Belosludov O. S. Subbotin, R. V. Belosludov, H. Mizuseki and Y. Kawazoe,
    • Organizer
      The Eighth General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (8thACCMS-VO)
    • Place of Presentation
      Tohoku University,Sendai,Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] “Theoretical Modeling of the Phase Diagram of Hydrogen Clathrate Hydrate in Wide Pressure Range”2013

    • Author(s)
      Ravil Zhdanov, Oleg Subbotin, Vladimir Belosludov, Rodion Belosludov and Yoshiyuki Kawazoe,
    • Organizer
      The Eighth General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (8thACCMS-VO)
    • Place of Presentation
      Tohoku University,Sendai,Japan
    • Related Report
      2013 Annual Research Report
  • [Presentation] “TOMBO, an All-electron Mixed Basis Program”2013

    • Author(s)
      Kaoru Ohno, Riichi Kuwahara, Shota Ono, Hitoshi Adachi, Yoshifumi Noguchi, Marcel H. F. Sluiter, Ryoji Sahara and Yoshiyuki Kawazoe
    • Organizer
      International Union of Materials Research Society International Conference in Asia 2013 IUMRS-ICA
    • Place of Presentation
      Tohoku University,Sendai,Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] First-principles Analysis of Hydrogen Storage Properties of Alkali-Doped Organic Materials2013

    • Author(s)
      H. Mizuseki and Y. Kawazoe
    • Organizer
      Asian Consortium on Computational Materials Science - Working Group Meeting on Computational Design of Materials for Energy Conversion and Storage
    • Place of Presentation
      NTUST,Taipei, Taiwan
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Improved Design of Alkali-Doped Organic Materials for Hydrogen Storage2013

    • Author(s)
      H. Mizuseki
    • Organizer
      International Workshop on Computational Materials Design and Engineering (IWCMDE)
    • Place of Presentation
      Jodhpur, India
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 全電子混合基底法プログラムTOMBOによる水素分子の解離におけるニッケルダイマーの効果2012

    • Author(s)
      佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
    • Organizer
      日本金属学会2012年春期大会
    • Place of Presentation
      横浜国立大学
    • Year and Date
      2012-03-29
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principles Investigation on Hydrogen Storage Phenomena2012

    • Author(s)
      H. Mizuseki
    • Organizer
      Advances in Quantum Chemistry: Interfacing Electronic Structure with Dynamics
    • Place of Presentation
      University of Minnesota, Minneapolis, MN, U.S.A.
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] First-principles Investigation of Hydrogen Storage Properties in Nanostructured Storage Materials2012

    • Author(s)
      H. Mizuseki
    • Organizer
      244th ACS National Meeting & Exposition
    • Place of Presentation
      Philadelphia, PA, U.S.A.
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] First-Principles Investigation of Hydrogen Storage Properties on Metal-Doped Low-Dimensional Materials2012

    • Author(s)
      H. Mizuseki
    • Organizer
      NATO Advanced Research Workshop: Recent Trends in Energy Security With Special Emphasis on Low-Dimensional Functional Materials
    • Place of Presentation
      Tashkent, Uzbekistan,
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 新規水素貯蔵材料のシミュレーション探索研究2011

    • Author(s)
      水関博志、N.S.Venkataramanan、R.V.Belosludov、佐原亮二、陳剛、M.Khazaei、川添良幸
    • Organizer
      日本金属学会2011年秋期大会
    • Place of Presentation
      沖縄コンベンションセンター
    • Year and Date
      2011-11-08
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical Study of Hydrogen Storage Materials using All-electron Mixed-basis Program TOMBO2011

    • Author(s)
      R.Sahara, H.Mizuseki, M.H.E.Sluiter, K.Ohno, Y.Kawazoe
    • Organizer
      The 6th Asian Consortium on Computational Materials Science (ACCMS-6)
    • Place of Presentation
      National University of Singapore (NUS)シンガポール
    • Year and Date
      2011-09-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principles Investigation on Potential Hydrogen Storage Materials2011

    • Author(s)
      H.Mizuseki, Y.Kawazoe
    • Organizer
      The 6th Asian Consortium on Computational Materials Science (ACCMS-6)
    • Place of Presentation
      National University of Singapore (NUS)シンガポール
    • Year and Date
      2011-09-07
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical Modeling of Phase Diagram of Clathrate Hydrates toward Hydrogen Storage Applications2011

    • Author(s)
      R.V.Belosludov, H.Mizuseki, O.S.Subbotin, V.R.Belosludov, Y.Kawazoe
    • Organizer
      TechConnect World 2011 (Clean Technology) Conference & Expo 2011
    • Place of Presentation
      Boston, USA
    • Year and Date
      2011-06-14
    • Related Report
      2011 Annual Research Report
  • [Presentation] 第一原理計算によるアルカリ金属をドープした新規水素貯蔵材料の評価2011

    • Author(s)
      水関博志、N.S.Venkataramanan、陳剛、佐原亮二、川添良幸
    • Organizer
      ナノ学会第9回大会
    • Place of Presentation
      北海道大学学術交流会館
    • Year and Date
      2011-06-02
    • Related Report
      2011 Annual Research Report
  • [Presentation] First-Principles Calculations on Hydrogen Storage Capacity2011

    • Author(s)
      H.Mizuseki, N.S.Venkataramanan, R.Sahara, Y.Kawazoe
    • Organizer
      MRS Spring 2011
    • Place of Presentation
      West convention Center San Francisco, USA
    • Year and Date
      2011-04-28
    • Related Report
      2011 Annual Research Report

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Published: 2011-04-06   Modified: 2019-07-29  

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