Fractal Dimension of Active-Site Models of Zeolite Catalysts

[摘要] A method for the calculation offractalsurfaces ofcrystals is presented. Thefractal dimensionDoffragments of zeolites is calculated. Results compare well withreference calculations (GEPOL). The active site of Brønstedacid zeolites is modeled by a set ofAl–OH–Si units. These units form2–12-membered rings. Topological indices for the differentactive-site models are calculated. The comparison between GEPOLand SURMO2 allows calculating the active-site indices. Mostcavities show no fractal character, while for the 6–8-unitrings,Dlies in the range 4.0–4.3. The 6-ring shows thegreatestDand is expected to be the most reactive.

[学科分类] 材料工程