Abstract
The adsorption interaction of molecular hydrogen with atoms of silicalite-1 and HZSM-5 zeolite frameworks was studied using a representative fragment of the structure including 27 elementary cells with total volume 144 nm3. Potentials of the adsorption interaction between the sorbate molecules and the lattice atoms (O, Si, Al) were calculated. Isopotential surfaces of the intermolecular interaction were also calculated. The isopotential surface with zero adsorption potential Ф0 determines the microchannel shape and topology. Theoretical volumes of the zeolite microchannels and geometrical surface areas Ф0 were calculated. Places where the sorbate molecules are preferentially localized in the zeolite structure (places with the lowest adsorption potential) in the Henry adsorption isotherm region were determined. The calculated and experimental values of the Henry constant for H2 adsorption at 77 K were compared.
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