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Heats of Adsorption of Hydrocarbons on Zeolite Surfaces: A Mathematical Approach

The role of electronic polarizabilities in dealing with the phenomenon of molecular adsorption and catalysis by zeolites has been discussed in this work. Making use of the principles of periodic minimal surfaces of crystalline materials and rules of atomic connectivities of zeolite structures, an expression has been derived to evaluate heats of adsorption of hydrocarbons interacting with the surfaces of zeolites that reads ΔH = αM·β·γ + θf, where αM is the average polarizability of hydrocarbons, β and θf are the constants, and γ the average curvature of the zeolite surface. After determining the polarizabilities of hydrocarbons by a quantum mechanical method and establishing the magnitudes of the curvatures of surfaces of zeolites by differential geometrical approach, the formalism has been applied to evaluate heats of adsorption of C1−C8 hydrocarbons on the typical surfaces of MOR, FAU, ZSM-5, and silcalite zeolites. The agreement between theoretical and experimental values of heats of adsorptions of par...