グラファン上における水素分子の物理吸着：高精度量子化学計算によるベンチマーク研究
A hierarchical multilevel ab initio computational protocol was developed for high-accuracy adsorption calculations on non-conducting surfaces. The approach combines fully periodic local Møller-Plesset second-order perturbation theory (MP2) with basis set incompleteness corrections via the local F12 method, supplemented by post-MP2 corrections from finite cluster calculations including coupled cluster methods up to perturbative quadruples. Applying this protocol to hydrogen molecules on graphane, the potential energy surface was mapped. The calculations indicate that H2 molecules adsorb perpendicularly to the graphane surface, with a potential minimum of approximately -3.6 kJ/mol at a bond-center-to-midplane distance of 3.85 Å. Adsorption sites along the path from downward-pointing carbon atoms to ring centers are energetically nearly equivalent, suggesting quasi-free translational motion and likely formation of a non-commensurate monolayer. The estimated error in the computed potential surface is within a few tenths of a kJ/mol, establishing a high-precision benchmark for future theoretical and experimental investigations of H2–graphane interactions.
A multilevel ab initio protocol combining periodic local MP2 with F12 basis set corrections and finite-cluster coupled cluster calculations was used to compute the H2 adsorption potential energy surface on graphane with sub-kJ/mol accuracy.
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:
https://h2-papers.org/en/papers/26374053