AB-INITIO MOLECULAR-ORBITAL AND MOLECULAR GRAPHICS STUDIES OF BENZENE ADSORPTION IN NAY ZEOLITE

The interaction of benzene with the framework of the Na+-exchanged form of Y-type zeolite is studied using a combination of ab initio molecular orbital calculations and molecular graphics, Using this combination a visual rationalization of the forces governing the adsorption process is developed, The observed adsorption sites, i.e., over the SII Na+ and the center of the twelve ring, are graphically shown to represent optimal accommodation of steric and electrostatic forces between sorbate and sorbent, Calculated sorption energies for both sites show good agreement with experimental determinations.