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Quantum paradigms in hydrogen storage in nanostructures

Research Project

Project/Area Number 19K15397
Research Category

Grant-in-Aid for Early-Career Scientists

Allocation TypeMulti-year Fund
Review Section Basic Section 28030:Nanomaterials-related
Research InstitutionThe University of Tokyo

Principal Investigator

ARGUELLES ELVIS  東京大学, 物性研究所, 特任研究員 (50816072)

Project Period (FY) 2019-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2022: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2021: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2020: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Keywordshydrogen / quantum effects / surface / first principles / rotational states / adsorption / chemisorption / potential energy surface / metal surface / electronic friction / charge exchange / energy dissipation / anisotropic / nanostructure / nanojunction / ortho-para / DFT / NEGF / molecule / graphene / hydrogen storage / nuclear spin / 2D nanostructure / transition metal / Quantum effects / nanostructures / ortho-para conversion / molecular rotations
Outline of Research at the Start

The current trend in high-capacity hydrogen storage research is the usage of nanomaterials due to their large surface areas and amenability to engineering. Due to its light mass, quantum effects are likely to play essential roles in hydrogen binding and dynamics in nanostructures. In this research, the quantum mechanical effects in hydrogen storage will be explored by means of first principles calculations and time-dependent perturbation theory. The results of this research are expected to introduce new paradigms in research approaches to hydrogen storage and hydrogen related technologies.

Outline of Final Research Achievements

Developing high-capacity, low-energy hydrogen storage remains challenging, hindering its widespread adoption as a green energy solution. Despite recent advancements in nanomaterials design, fundamental hurdles persist due to an incomplete understanding of hydrogen dynamics, notably the overlooked role of quantum effects. This study investigates quantum effects on hydrogen storage within nanostructures, aiming to design effective hydrogen storage nanomaterials by optimizing adsorption and desorption dynamics. Pd-functionalized graphene and graphitic carbon nitride (g-C3N4) emerge as promising candidates for hydrogen storage. Furthermore, we uncover the significant influence of hydrogen's vibrational and rotational states on its adsorption and desorption kinetics. These findings deepen our understanding of hydrogen molecule dynamics and offer insights for enhancing nanostructured materials design, extending beyond hydrogen storage to applications like catalysis.

Academic Significance and Societal Importance of the Research Achievements

この研究の重要性は、高容量で低エネルギーの水素貯蔵システムの開発における喫緊の課題に対処する点にあります。ナノ材料の設計に関する進展がある一方で、水素のダイナミクスに関する理解が不完全であり、特に量子効果に関しては未解決の問題が残っています。量子効果がナノ構造内の水素貯蔵に与える影響を探究し、Pd機能化グラフェンやg-C3N4などの材料を開発することで、本研究は水素貯蔵材料の設計と最適化に重要な示唆を提供し、持続可能なエネルギー貯蔵や触媒応用に向けた潜在的な解決策を提供している。

Report

(6 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • 2020 Research-status Report
  • 2019 Research-status Report
  • Research Products

    (12 results)

All 2024 2023 2022 2021 2020 2019

All Journal Article (4 results) (of which Int'l Joint Research: 4 results,  Peer Reviewed: 4 results,  Open Access: 2 results) Presentation (8 results) (of which Int'l Joint Research: 4 results,  Invited: 2 results)

  • [Journal Article] Time-dependent electron transfer and energy dissipation in condensed media2024

    • Author(s)
      Arguelles Elvis F.、Sugino Osamu
    • Journal Title

      The Journal of Chemical Physics

      Volume: 160 Issue: 14 Pages: 144102-144102

    • DOI

      10.1063/5.0196143

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Using neural network potentials to study defect formation and phonon properties of nitrogen vacancies with multiple charge states in GaN2022

    • Author(s)
      Shimizu Koji、Dou Ying、Arguelles Elvis F.、Moriya Takumi、Minamitani Emi、Watanabe Satoshi
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 5 Pages: 054108-054108

    • DOI

      10.1103/physrevb.106.054108

    • Related Report
      2022 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Drastic Reduction of the Solid Electrolyte?Electrode Interface Resistance via Annealing in Battery Form2022

    • Author(s)
      Kobayashi Shigeru、Arguelles Elvis F.、Shirasawa Tetsuroh、Kasamatsu Shusuke、Shimizu Koji、Nishio Kazunori、Watanabe Yuki、Kubota Yusuke、Shimizu Ryota、Watanabe Satoshi、Hitosugi Taro
    • Journal Title

      ACS Applied Materials & Interfaces

      Volume: 14 Issue: 2 Pages: 2703-2710

    • DOI

      10.1021/acsami.1c17945

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Phase stability of Au-Li binary systems studied using neural network potential2021

    • Author(s)
      Shimizu Koji、Arguelles Elvis F.、Li Wenwen、Ando Yasunobu、Minamitani Emi、Watanabe Satoshi
    • Journal Title

      Physical Review B

      Volume: 103 Issue: 9 Pages: 094112-094112

    • DOI

      10.1103/physrevb.103.094112

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] Time-dependent electron and energy transfer in condensed media2023

    • Author(s)
      Elvis F. Arguelles, Osamu Sugino
    • Organizer
      Asia Computational Materials Design Workshop, De La Salle University, Manila, Philippines
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] American Physical Society2023

    • Author(s)
      E. F. Arguelles, K. Shimizu
    • Organizer
      Anisotropic Transport through a Diatomic Molecule Trapped in a Nanojunction
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [Presentation] Nuclear Spin Conversion of Molecularly Chemisorbed H2 on Pd(210)2022

    • Author(s)
      E. F. Arguelles, K. Shimizu, K. Fukutani, W. A. Dino, H. Kasai
    • Organizer
      Internationa Vacuum Conference
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [Presentation] Psi-k Conference2022

    • Author(s)
      E. F. Arguelles, K. Shimizu
    • Organizer
      Anisotropic Transport through a Diatomic Molecule Trapped in a Nanojunction
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [Presentation] Nuclear Spin Conversion of Molecularly Chemisorbed H2 on Pd(210)2022

    • Author(s)
      Elvis F. Arguelles, Koji Shimizu, Katsuyuki Fukutani, Hideaki Kasai, and Wilson Dino
    • Organizer
      American Physical Society March Meeting (APS 2022)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [Presentation] H2 Nuclear Spin Conversion in Metals: Physisorption Vs. Chemisorption2020

    • Author(s)
      E. F. Arguelles, K. Shimizu, W. A. Dino, H. Nakanishi and H. Kasai
    • Organizer
      International Symposium on Hydrogenomics Combined with International Symposium on Hydrogen and Energy
    • Related Report
      2019 Research-status Report
  • [Presentation] First principles simulations as tools in understanding and predicting material properties: case studies2020

    • Author(s)
      E. F. Arguelles
    • Organizer
      11th Asia CMD Workshop Philippines
    • Related Report
      2019 Research-status Report
    • Invited
  • [Presentation] H2 Nuclear Spin Conversion in Metals: Physisorption Vs. Chemisorption2019

    • Author(s)
      E. F. Arguelles, K. Shimizu, W. A. Dino, H. Nakanishi and H. Kasai
    • Organizer
      The 22nd Asian Workshop on First Principles Electronic Structure Calculations
    • Related Report
      2019 Research-status Report

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Published: 2019-04-18   Modified: 2025-01-30  

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