単層カーボンナノチューブへの水素分子物理吸着に関するアブイニシオ計算研究
This computational study applied ab initio molecular-orbital theory at the Møller-Plesset second-order (MP2) level to examine H2 physisorption on achiral armchair and zigzag single-walled carbon nanotubes (SWCNTs) spanning diameters from approximately 6 Å to over 30 Å. Nanotubes were modeled as curved coronene-like graphene sheets, and basis-set superposition errors were corrected via the counterpoise method. Results indicated that physisorption energetics depend predominantly on nanotube diameter rather than chirality. Outside nanotubes with diameters of 6–10 Å, adsorption energies were up to 20% lower than on planar graphene. Conversely, inside nanotubes in the 10–20 Å diameter range, energies reached up to 40% above the planar graphene reference, representing the most favorable conditions for hydrogen storage. For diameters exceeding 20 Å, physisorption energies converged to within ±10% of the planar graphene value.
Curvature-induced confinement inside SWCNTs with diameters of 10–20 Å enhances H2 physisorption energy by up to 40% relative to planar graphene, with adsorption strength governed primarily by tube diameter rather than chirality.
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:
https://h2-papers.org/en/papers/15974779