A Numerical Evidence for Nonframework Cation Redistribution Upon Water Adsorption in Faujasite Zeolite

Abstract

Trace amounts of water are sufficient to produce cation redistribution in zeolites. Monte Carlo simulations of zeolite faujasite NaY reveal a spontaneous redistribution of site-I and site-I′ cations upon water adsorption. When aromatics are coadsorbed in the zeolite, cation redistribution takes place for a very small amount of water (full dots in the figure).