Adsorption of Hydrogen in Graphitic Slit Pores

Molecular simulations of adsorption isotherms for hydrogen on graphite and graphitic slit pores are presented. The simulations employ the path integral isomorphism of Feynman to rigorously account for the quantum nature of the adsorbate. The isosteric heat of adsorption of para-hydrogen on planar graphite is computed from several different solid–fluid potential models and compared with experiment. The adsorption isotherm for hydrogen on the graphite basal plane was computed at 20 K and compared with experiment. Agreement with experiment is very good. Adsorption isotherms for hydrogen in slit pores of two different pore widths are computed at 20 K and compared with results from classical simulations. Quantum and classical isotherms exhibit qualitatively different behavior.