Modeling Interactions between Simple Molecules
and Zeolite Crystal Lattice Defects Using Density Functional Theory

Ya. V. Tikhii, A. A. Kubasov, and N. F. Stepanov

Faculty of Chemistry, Moscow State University, Vorob’evy gory, Moscow, 119899 Russia

Received December 5, 2002

Abstract—Density functional theory was used to study the interaction of water, ammonia, carbon monoxide,
and ethylene molecules with a model zeolite fragment containing a Lewis acid center on the aluminum atom in
the three-coordinate state. The applicability of density functional theory to modeling the properties of such
molecular systems was substantiated. The results were in agreement with experimental data on adsorption on
zeolite Lewis acid centers.

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