Abstract
Zeolite Y is one of the earliest known and most widely used synthetic zeolites. Many experimental investigations verify the valuable ion exchange capability of this zeolite. In this study, we assessed the effects of ion exchange on its vibrational spectra. We applied classical lattice dynamics methods for IR and Raman intensity calculations. Computed spectra of optimized zeolite Y structures with different cations were compared with experimental data. The spectra obtained in this study are in agreement with previous experimental and computational studies on zeolites from the faujasite group.
Highlights
Zeolites are a group of materials characterized by microporous aluminosilicate frameworks with numerous applications like, e.g., ion exchange and sorption processes or catalysis [1,2]
If one wants to analyze the subtle effects of an extra-framework cation exchange, the sorption processes of small molecules or processes undergoing during catalysis on structural changes and vibrational spectra properties more accurate periodic models definitely have to be used in the calculations
Based on the literature data, these bands were assigned to fully symmetrical vibrations of six-membered rings—the so-called ring opening (RO) vibrations
Summary
Zeolites are a group of materials characterized by microporous aluminosilicate frameworks with numerous applications like, e.g., ion exchange and sorption processes or catalysis [1,2] In the latter application, various cationic forms of faujasite play very important roles. If one wants to analyze (very often) the subtle effects of an extra-framework cation exchange, the sorption processes of small molecules or processes undergoing during catalysis on structural changes and vibrational spectra properties more accurate periodic models definitely have to be used in the calculations. In order to confifirrmm tthhee vvaalliiddiittyy ooff obtained results, samples of respective cationic forms of ffaauujjaassite wweerree ssyynntthheessiizzeed aanndd vibrational spectra measurreedd. SSiitteess IIIIII aanndd IIIIII’ aarree mmoorree oorr lleessss uunnssttaabbllee bbeeccaauussee ooff tthheeiirr wweeaakk iinntteerraaccttiioonn wwiitthh tthhee zzeeoolliittee ffrraammeewwoorrkk [[1188]].
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