Fractal dimension of zeolite surfaces by calculation

Abstract

A theoretical method for the estimation of the fractal dimensions of the pore surfaces of zeolites is proposed. The method is an analogy to the commonly employed box-counting method and uses imaginary meshes of various sizes ( s) to trace the pore surfaces determined by the frameworks of crystalline zeolites. The surfaces formed by the geometrical shapes of the secondary building units of zeolites are taken into account for the calculations performed. The characteristics of the framework structures of the zeolites 13X, 5A and silicalite are determined by the help of the solid models of these zeolites and the total numbers of grid boxes intersecting the surfaces are estimated by using equations proposed in this study. As a result, the fractal dimension values of the zeolites 13X, 5A and silicalite are generally observed to vary in significant amounts with the range of mesh size used, especially for the relatively larger mesh sizes that are close to the sizes of real adsorbates. For these relatively larger mesh sizes, the fractal dimension of silicalite falls below 1.60 while the fractal dimension values of zeolite 13X and 5A tend to rise above 2. The fractal dimension values obtained by the proposed method seem to be consistent with those determined by using experimental adsorption data in their relative magnitudes while the absolute magnitudes may differ due to the different size ranges employed. The results of this study show that fractal dimension values much different from 2 (both higher and lower than 2) may be obtained for crystalline adsorbents, such as zeolites, in ranges of size that are close to those of real adsorbates.