Using the atom-atom approximation, the adsorption energies of p-xylene, toluene,
and benzene were calculated at different positions of the porous structure of the MFI
zeolite for several variants of the topological structure of the adsorbent. The
calculation results strongly depend on the accepted structural model of the zeolite.
The X-ray diffraction spectra were also calculated. By comparing them with
experiment, the most probable type of zeolite and adsorbate structure was
established. The calculated heats of adsorption agree with the experimental ones. It
is shown that a theoretical calculation can provide valuable information on the
position and mobility of adsorbed molecules.
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Copyright (c) 2022 Baxronov X.N., Sobirjonova S.T.