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A Computational Study of the Energetics and Lattice Dynamics of Germanium Containing Zeolitic Solids

✍ Scribed by A.R. George; C.R.A. Catlow; J.M. Thomas

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
408 KB
Volume
104
Category
Article
ISSN
0022-4596

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✦ Synopsis

Lattice energy minimization techniques have been used to predict the stability of germanium analogues of common zeolite structures. The calculations suggest that complete solid solutions may occur for (\mathrm{SiO}{2}) and (\mathrm{GeO}{2}) in the quartz, mordenite, silicalite-I, and zeolite-Y structures, with only small deviations from ideality and lattice parameter variations consistent with Vegard's law. Nonrandom distributions of (\mathrm{Si}) and Ge over tetrahedral ( (\mathrm{T}) ) sites, however, lead to deviations from the predicted linearity of the variations of the lattice parameter with composition. Calculated infrared spectra are also presented for the four structures with varying (\mathrm{Si}: \mathrm{Ge}) ratios. Again. it is predicted that with nonrandom (\mathrm{Si} / \mathrm{Ge}) distributions, there are substantial changes in the calculated vibrational spectra. 1993 Academic Press. Inc.

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