AN EXAMINATION OF THE ELECTROSTATIC POTENTIAL OF SILICALITE USING PERIODIC HARTREE-FOCK THEORY

ZSM-5 is a widely used industrial catalyst. Its siliceous analog, silicalite, is a molecular sieve with unique hydrophobic properties. To begin to understand the properties of this zeolite and to provide a base line for the study of aluminated forms, we have carried out a periodic Hartree-Fock (PHF) calculation on silicalite. The position of molecules in the lattice has been speculated for many years. From three-dimensional plots of the PHF electrostatic potential, we postulate that the most favorable position of intercalated species is near the intersection of the 10-ring channels.