Comparative energies of Zn(II) cation localization as a function of the distance between two forming cation position aluminium ions in high-silica zeolites |
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Authors: | Nelly A. Kachurovskaya Georgii M. Zhidomirov Rutger A. van Santen |
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Affiliation: | (1) Institute of Chemistry, University of Potsdam, 14476 Golm, Germany;(2) Max-Planck-Institute of Colloids and Interfaces, 14476 Golm, Germany |
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Abstract: | Periodical calculations of Zn(II) metal cation stabilization in cationic positions with distantly placed aluminium ions has been performed for high-silica ferrierite. It was found that decrease of the stabilization energy at large distances between Al ions (more than 10 Å) is about of 2 eV in comparison with nearest possible position of two Al ions in the zeolite lattice and weekly depended on following increase of the Al-Al distance. Main changes in stabilization energy occured within a 3-Å interval of these distances. Only for the localizations of both Al ions in one zeolite ring zinc cationic form is more stable than hydrogen form. |
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Keywords: | HIGH-SILICA ZEOLITES SITTING OF ZN2+ PERIODIC CALCULATIONS |
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