Journal of Chemical Physics, Vol.103, No.20, 8811-8820, 1995
Xe-N Clusters in the Alpha-Cages of Zeolite KA
We have observed the individual signals of the Xe-n clusters (n=1-5) trapped in the alpha cages of zeolite KA. The Xe-129 NMR chemical shift of each cluster in zeolite KA is larger than that of the corresponding Xe-n cluster in zeolite NaA. The temperature dependence of the chemical shifts of the clusters vary systematically with cluster size as they do in NaA, but the change of the temperature coefficients with n is somewhat more pronounced for Xe-n in the cages of KA than in NaA. The Xe-n chemical shifts and their variation with temperature are reproduced by the grand canonical Monte Carlo (GCMC) simulations. GCMC simulations of the distribution of the Xe atoms among the alpha cages in KA provide the fractions of cages containing n Xe atoms which agree reasonably well with the observed equilibrium distribution. The characteristics of Xe distribution and chemical shifts in KA are compared with that in NaA.
Keywords:NUCLEAR-MAGNETIC-RESONANCE;XE-129 NMR-SPECTROSCOPY;CHEMICAL-SHIFT;NAY-ZEOLITE;SI;AL-ORDERED SUPERSTRUCTURE;MICROPOROUS SOLIDS;CRYSTAL-STRUCTURE;XENON ADSORPTION;AMORPHOUS STATE;A ZEOLITE