| Budget Amount *help |
¥194,610,000 (Direct Cost: ¥149,700,000、Indirect Cost: ¥44,910,000)
Fiscal Year 2022: ¥40,040,000 (Direct Cost: ¥30,800,000、Indirect Cost: ¥9,240,000)
Fiscal Year 2021: ¥43,160,000 (Direct Cost: ¥33,200,000、Indirect Cost: ¥9,960,000)
Fiscal Year 2020: ¥43,680,000 (Direct Cost: ¥33,600,000、Indirect Cost: ¥10,080,000)
Fiscal Year 2019: ¥42,900,000 (Direct Cost: ¥33,000,000、Indirect Cost: ¥9,900,000)
Fiscal Year 2018: ¥24,830,000 (Direct Cost: ¥19,100,000、Indirect Cost: ¥5,730,000)
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| Outline of Final Research Achievements |
To elucidate the structure and physical properties of hydrogen-containing materials, which are difficult to observe, we have developed various first-principles simulation methods, including data assimilation structure search methods that accelerate structural simulations using limited experimental data, and highly efficient and sophisticated path integral molecular dynamics methods that enable quantitative evaluation of quantum effects of atomic nuclei. Using these methods, in collaboration with experimental groups in this area, we have elucidated the mechanisms of hydrogen functionality, including hydrogen or hydride diffusion in solids, water structure and ionization, insulator-metal transition in solids due to hydrogen transfer, and molecular adsorption structure on hydrogen conversion catalysts. This revealed that quantum effects and changes in the charge state of hydrogen atoms in solids and liquids lead to changes in various physical properties of materials.
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