2023 Fiscal Year Final Research Report

Surface hydrogen engineering: First-principles calculations of spillover hydrogen and demonstration of quantum tunneling effect

Planned Research

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Project Area	Surface hydrogen engineering: Utilization of spillover hydrogen and verification of quantum tunneling effect
Project/Area Number	21H05101
Research Category	Grant-in-Aid for Transformative Research Areas (B)
Allocation Type	Single-year Grants
Review Section	Transformative Research Areas, Section (II)
Research Institution	National Institute of Advanced Industrial Science and Technology
Principal Investigator	Hinuma Yoyo 国立研究開発法人産業技術総合研究所, エネルギー・環境領域, 主任研究員 (80648238)
Project Period (FY)	2021-08-23 – 2024-03-31
Keywords	表面水素工学 / 計算科学
Outline of Final Research Achievements	"Moving hydrogen efficiently" is an important issue toward a hydrogen society. The hydrogen-on-graphene system was considered as an example of hydrogen moving on a surface. Hydrogen can be diffused more easily by adsorbing graphene on a gold support and transferring some of the graphene's electrons to the gold support. Atomic-level models are required for first-principles calculations, and new methods for modeling surface properties, including surface diffusion, were developed.
Free Research Field	無機材料および物性関連の計算科学
Academic Significance and Societal Importance of the Research Achievements	物質表面で「うまく水素を動かす」ための方法論として、物質間の電子準位の違いをうまく活用し、水素を正に帯電させることを、グラフェン状の水素拡散で発見した。学理が見つかったことで、他の系での活用が期待できる。表面特性モデル作成に関する手法は系を問わない汎用的なものであり、様々な分野で活躍できるため、学術的意義が高い。