# Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of Hon benzene and graphene.
> ベンゼンおよびグラフェン上への水素分子の物理吸着計算に適したDFT分散力補正法の探索


## Abstract

Accurate modeling of hydrogen storage in nanoporous carbon materials requires precise description of the interaction between H2 molecules and graphite-like pore surfaces, where dispersion forces are dominant. This computational study benchmarked several DFT methods incorporating dispersion corrections against the high-accuracy CCSD(T) reference for H2 on benzene, and against experimental adsorption data for H2 on graphene. Among the methods examined, B97D, RVV10, and PBE+DCACP reproduced the CCSD(T) interaction energy curves for the H2–benzene system with notable fidelity. For graphene, the rev-vdW-DF2, PBE-XDM, PBE-D2, and RVV10 functionals yielded adsorption energies in close agreement with experimental values. These findings identify computationally tractable DFT approaches that balance accuracy and cost for large-scale hydrogen storage simulations.

### Mechanism

Dispersion-dominated physisorption of H2 on benzene and graphene was evaluated by comparing interaction energy curves from multiple DFT dispersion-correction schemes against CCSD(T) reference calculations and experimental adsorption data.

## Bibliographic

- **Authors**: Cabria I, López MJ, Alonso JA
- **Journal**: J Chem Phys
- **Year**: 2017 (2017-06-07)
- **PMID**: [28576092](https://pubmed.ncbi.nlm.nih.gov/28576092/)
- **DOI**: [10.1063/1.4984106](https://doi.org/10.1063/1.4984106)
- **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 28576092. https://h2-papers.org/en/papers/28576092
> **Source**: PubMed PMID [28576092](https://pubmed.ncbi.nlm.nih.gov/28576092/)