Quantum-chemical simulation of the adsorption and catalytic processes in a pore of the NaX-type zeolite

In terms of density functional theory, we perform quantum-chemical calculations of variations in the energetic and structural characteristics of methanol, benzene, and propane molecules as they are adsorbed in a pore of the NaX-type zeolite and on a fragment of its cavity. The position of benzene, alcohol, or propane molecules near the Na cation is the most energetically favorable; in addition, the alcohol molecule forms a hydrogen bond with the oxygen bridge of the zeolite. If two alcohol molecules are adsorbed, they also are localized near the Na cation and form an intermolecular hydrogen bond. A comparative simulation of the catalysis of the propane dehydration reaction in a cavity of NaX-type zeolite and on its fragment is performed; the effect of the steric factors on the simulation results is analyzed. © Allerton Press, Inc., 2010.