# Numerical treatment discussion and ab initio computational reinvestigation of physisorption of molecular hydrogen on graphene.
> グラフェン上における水素分子の物理吸着エネルギーのab initio分子軌道法による再検討


## Abstract

This computational study re-examined the physisorption energy of molecular hydrogen on graphene using ab initio molecular orbital theory under a rigid monomer supermolecular framework. The graphene surface was approximated by a coronene-like cluster (C24H12), and basis set superposition error was addressed via the counterpoise correction. Systematic evaluation of basis set and electron correlation combinations—including aug-cc-pVQZ and coupled cluster with single, double, and perturbative triple excitations—identified asymmetric and local modeling strategies as computationally efficient. An asymmetric scheme employing aug-cc-pVTZ for the adsorbate and nearest substrate atoms, with cc-pVTZ for remaining atoms at the MP2 level, was selected as the reference treatment. The resulting physisorption energy was approximately 0.06 eV, roughly 25% below previously published values, while prior reference data were found to carry errors on the order of 60%. Despite the lower energy estimate, carbon-based physisorptive hydrogen storage remains energetically feasible according to these calculations.

### Mechanism

Dispersion-dominated physisorption of H2 on graphene was recalculated at the MP2/aug-cc-pVTZ level, yielding approximately 0.06 eV. Prior overestimates were attributed to inadequate numerical treatment and basis set superposition errors.

## Bibliographic

- **Authors**: Ferre-Vilaplana A
- **Journal**: J Chem Phys
- **Year**: 2005 (2005-03-08)
- **PMID**: [15836347](https://pubmed.ncbi.nlm.nih.gov/15836347/)
- **DOI**: [10.1063/1.1859278](https://doi.org/10.1063/1.1859278)
- **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)

---

> **Cite as**: H2 Papers — PMID 15836347. https://h2-papers.org/en/papers/15836347
> **Source**: PubMed PMID [15836347](https://pubmed.ncbi.nlm.nih.gov/15836347/)