Theoretical and experimental study of ion-exchange process on zeolites from 5-1 structural group

In this work the DFT calculations were carried out by means of Gaussian09 program for chosen model cluster-mor Composite Building Unit of zeolites structures. Vibrational frequencies computations and infrared spectra were obtained subsequently for above model. The results of calculations have been compared with IR (MIR and FIR range) spectroscopic studies of zeolites belonging to 5-1 structural group (mordenite and ferrierite) after heavy metal cations (Ag+, Zn2+, Cd2+, Pb2+, and Cr3+) immobilization. Changes in intensities and positions of the bands corresponding to the characteristic ring and Me-O vibrations have been observed. These rings occur in pseudomolecular complexes (built of [SiO4] and [AlO4] tetrahedra) which constitute the secondary building units and form zeolite framework. Based on the results of DFT method calculations, normal vibrations of the 5-1 unit terminated by different cations (Na+, K+) have been visualized. Obtained results have been applied for interpretation of experimental spectra of selected zeolites. The most significant changes have been determined in the region of pseudolattice vibrations (800-500 cm(-1)), as well as Me-O vibrations (below 400 cm(-1)). It was proven those cations' sorption causes changes in the experimental spectra of zeolites. Sorption has been conducted on monoionic forms of mordenite and ferrierite. Based on the results of the sorption/desorption experiments, the proportion of ion-exchange to chemisorption in the process and the effective cation exchange capacity of the individual samples have been estimated. Results of AAS studies have been compared with those obtained by vibrational (IR and Raman) spectroscopy. Changes in intensities and positions of the bands corresponding to the characteristic ring vibrations, due to the immobilization of heavy metal ions, have been observed.