Calculation of adsorption properties of aluminophosphate and aluminosilicate zeolites
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Adsorption interaction of molecular hydrogen with atomic lattice of aluminophosphate AlPO-n and aluminosilicate zeolites H-ZSM-5 has been studied using representative structural fragments including several unit cells with the volumes ranging from 32 to 144 nm3 for different zeolites. Two original methods have been suggested for description of the sorbate–sorbent system: integral and discrete ones. The integral method uses a simplified model of the pore space, which made it possible to obtain the Henry constant dependence on the channel size in an analytic form. The discrete method takes into account the adsorption interaction of the sorbate molecule with all atoms of the structural fragment. Potentials of the adsorption interaction between the sorbate molecule and the lattice atoms (O, Si, Al, P) have been calculated. Equipotential surfaces of interaction between molecules have been also calculated. The equipotential surface with zero adsorption potential Ф 0 (r) determines the shape and parameters of the zeolite microchannels.
KeywordsAdsorbate–adsorbent interaction potential Aluminophosphate and aluminosilicate zeolites Shape and volume of microchannels Henry constant for H2 adsorption at 77 K
This work was conducted within the framework of budget Project No. 0303-2016-0002 for Boreskov Institute of Catalysis.
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