Quantum Effects on Hydrogen Isotope Adsorption on Single-Wall Carbon Nanohorns

H2 and D2 adsorption on single-wall carbon nanohorns (SWNHs) have been measured at 77 K, and the experimental data were compared with grand canonical Monte Carlo simulations for adsorption of these hydrogen isotopes on a model SWNH. Quantum effects were included in the simulations through the Feynman−Hibbs effective potential. The simulation predictions show good agreement with the experimental results and suggest that the hydrogen isotope adsorption at 77 K can be successfully explained with the use of the effective potential. According to the simulations, the hydrogen isotopes are preferentially adsorbed in the cone part of the SWNH with a strong potential field, and quantum effects cause the density of adsorbed H2 inside the SWNH to be 8−26% smaller than that of D2. The difference between H2 and D2 adsorption increases as pressure decreases because the quantum spreading of H2, which is wider than that of D2, is fairly effective at the narrow conical part of the SWNH model. These facts indicate that quantum effects on hydrogen adsorption depend on pore structures and are very important even at 77 K.