| Project/Area Number |
19K15397
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| Research Category |
Grant-in-Aid for Early-Career Scientists
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| Allocation Type | Multi-year Fund |
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| Review Section |
Basic Section 28030:Nanomaterials-related
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| Research Institution | The University of Tokyo |
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Principal Investigator |
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| Project Period (FY) |
2019-04-01 – 2024-03-31
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| Project Status |
Completed (Fiscal Year 2023)
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| 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)
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| Keywords | hydrogen / 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 |
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| 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.
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| 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.
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| 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。
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