# Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects.
> 金属有機構造体における水素吸着：核量子効果の役割に関する理論的検討


## Abstract

This computational study examined nuclear quantum effects on molecular hydrogen adsorption in metal-organic frameworks (MOFs) using Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT). Classical H2-host interaction potentials derived from Born-Oppenheimer ab initio data were validated against Grand-Canonical Monte Carlo results and semi-classical Feynman-Hibbs corrections. After validation on IRMOF-1 (MOF-5), the GC-QLDFT approach was extended to a series of IRMOFs (−4, −6, −8, −9, −10, −12, −14, −16, −18) and MOF-177. Comparison with experimental data revealed pronounced quantum and possible many-particle effects. The behavior of the H2 quantum fluid under varying pressure and temperature conditions was also analyzed.

### Mechanism

Nuclear quantum effects alter H2 adsorption behavior in MOFs beyond what classical potentials predict; GC-QLDFT calculations reveal quantum fluid characteristics that become pronounced at low temperatures and varying pressures.

## Bibliographic

- **Authors**: Wahiduzzaman M, Walther CF, Heine T
- **Journal**: J Chem Phys
- **Year**: 2014 (2014-08-14)
- **PMID**: [25134591](https://pubmed.ncbi.nlm.nih.gov/25134591/)
- **DOI**: [10.1063/1.4892670](https://doi.org/10.1063/1.4892670)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (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)

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> **Cite as**: H2 Papers — PMID 25134591. https://h2-papers.org/en/papers/25134591
> **Source**: PubMed PMID [25134591](https://pubmed.ncbi.nlm.nih.gov/25134591/)