Adsorption (2017) 23:903–915 DOI 10.1007/s10450-017-9903-4 Calculation of adsorption properties of aluminophosphate and aluminosilicate zeolites 1 1 Ivan V. Grenev · Vladimir Yu. Gavrilov Received: 31 March 2017 / Revised: 28 July 2017 / Accepted: 1 August 2017 / Published online: 17 August 2017 © Springer Science+Business Media, LLC 2017 Abstract Adsorption interaction of molecular hydrogen with atomic lattice of aluminophosphate AlPO-n and alu- minosilicate zeolites H-ZSM-5 has been studied using rep- resentative structural fragments including several unit cells with the volumes ranging from 32 to 144 nm for differ - ent zeolites. Two original methods have been suggested for description of the sorbate–sorbent system: integral and dis- crete 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 adsorp- tion interaction of the sorbate molecule with all atoms of the structural fragment. Potentials of the adsorption inter- action 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 (r) determines the shape and parameters of the
Adsorption – Springer Journals
Published: Aug 17, 2017
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