# Reactivity of Coinage Metal Hydrides for the Production of HMolecules.
> 貴金属水素化物による水素分子生成反応の量子化学的解析


## Abstract

This computational study examined the potential of coinage metal hydrides (MH, where M = Cu, Ag, or Au) to generate molecular hydrogen through homo- and heterodimeric interactions. Free energy profiles for the complexation reactions were calculated using ab initio quantum chemical methods. The structural characteristics of reaction intermediates and final complexes, along with the electron density properties of the interactions involved, were systematically analyzed and discussed.

### Mechanism

Homo- and heterodimeric interactions between coinage metal hydrides (Cu, Ag, Au) proceed through identifiable intermediates, with free energy profiles and electron density analyses indicating pathways leading to molecular hydrogen formation.

## Bibliographic

- **Authors**: Iribarren I, Sánchez-Sanz G, Elguero J, Alkorta I, Trujillo C
- **Journal**: ChemistryOpen
- **Year**: 2021
- **PMID**: [34319005](https://pubmed.ncbi.nlm.nih.gov/34319005/)
- **DOI**: [10.1002/open.202100108](https://doi.org/10.1002/open.202100108)
- **PMC**: [PMC8340072](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8340072/)
- **Study type**: in vitro study
- **Delivery route**: in vitro
- **Effect reported**: not assessed

## 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 34319005. https://h2-papers.org/en/papers/34319005
> **Source**: PubMed PMID [34319005](https://pubmed.ncbi.nlm.nih.gov/34319005/)