# Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters.
> 金属マグネシウムナノクラスター上における分子状水素解離のプラズモニック増強


## Abstract

This computational study examined the optical, electronic, and catalytic characteristics of metallic magnesium nanoclusters containing up to 2057 atoms, employing time-dependent density functional tight-binding and density functional theory methods. The calculations revealed that Mg nanoclusters can generate hot electrons reaching energies as high as 4 eV. Electronic structure analysis demonstrated that these hot electrons align energetically with the electronic states of physisorbed H2 molecules, enabling occupation of those states and thereby facilitating H2 dissociation. The reverse process—hydrogen evolution on metallic Mg—was also found to be potentially driven by hot electrons, albeit through a distinct mechanistic pathway. These findings suggest that light-driven plasmonic excitation in Mg nanoclusters could serve as a viable strategy for promoting hydrogen storage and release reactions.

### Mechanism

Plasmonic excitation of Mg nanoclusters generates hot electrons with energies up to 4 eV that energetically align with and occupy electronic states of physisorbed H2, lowering the barrier for H–H bond dissociation.

## Bibliographic

- **Authors**: Douglas-Gallardo OA, Box CL, Maurer RJ
- **Journal**: Nanoscale
- **Year**: 2021 (2021-07-01)
- **PMID**: [34152348](https://pubmed.ncbi.nlm.nih.gov/34152348/)
- **DOI**: [10.1039/d1nr02033a](https://doi.org/10.1039/d1nr02033a)
- **Study type**: in vitro study
- **Delivery route**: in vitro
- **Effect reported**: positive

## Delivery context

This is basic research at the cellular or molecular level. For human application, inhalation is the most promising delivery route, but inhalation carries explosion risk and concentration matters (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

This is basic research at the cellular or molecular level. For human application, inhalation is the most promising delivery route, but inhalation carries explosion risk and concentration matters (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)
- [Inhalation safety threshold lineage](https://h2-papers.org/en/safety-notes/lineage)

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> **Cite as**: H2 Papers — PMID 34152348. https://h2-papers.org/en/papers/34152348
> **Source**: PubMed PMID [34152348](https://pubmed.ncbi.nlm.nih.gov/34152348/)