Monte Carlo simulation of complex isomerization, II. Effect of adsorption on product selectivity

The complex isomerization A=B=C over zeolite catalysts was simulated by the Monte Carlo method, and the effect of adsorption of molecules accompanied with chemical reaction upon the product selectivity has been investigated. The results show that the product selectivity is clearly related to the difference of equilibrium adsorption constants of molecules in the reaction. This suggests that the shape selectivity in zeolite-catalyzed reactions is the result of the channel structure and surface acidity of zeolite catalysts.