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
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.
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.
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/25134591