Molecular Design of H₂ Storage/Release Devices: A Direct Ab Initio MD Study.

ABSTRACT: To advance a hydrogen-based energy society, the development of efficient hydrogen storage materials is essential. In particular, such materials are expected to be lightweight and chemically stable. Moreover, they must allow for easy storage and release of hydrogen. In this study, we theoretically designed hydrogen storage and release devices based on graphene (GR)-a lightweight and chemically stable material-using a direct ab initio molecular dynamics (AIMD) approach. The target reaction in this study is the hydrogen abstraction from hydrogenated graphene, H-(GR)-H, by hydrogen atom, resulting in molecular hydrogen formation: H-(GR)-H + H → GR-H + H₂. Hydrogen atom (H) can be readily generated through the discharge of H₂ gas. The calculated activation energy was -0.3

SUBMITTER: Tachikawa H 

PROVIDER: S-EPMC12525842 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature