Theoretical and Experimental Studies of Micropores Catalysts

Abstract

The main objective of this presentation is to study the oxidation of allylic alcohols with the use of zeolites of type MFI and more particularly the ZSM-5 by the combination of experimental techniques and molecular modeling. This type of zeolite (MFI) is generally used in separation and catalysis processes. This is due to the relatively medium pore size, its high specific volume, its low Si/Al ratio, which makes it possible to prepare materials rich in metal ions, and also its low cost of synthesis. In a first step, an experimental study was carried out by syntheses of ZSM-5 zeolites with low transition metal contents, as we have done a series of catalytic tests on the oxidation of allylic alcohols by these zeolite products. The various physicochemical characterization techniques give us information on the structure and texture of the products obtained and confirm the effectiveness of the catalytic tests. We also used molecular modeling, which is an essential tool for predicting the reactivity of these materials. Molecular modeling techniques have been carried out using Gaussian 09 software used in specific computer programs to evaluate physicochemical, energy properties, determine reaction pathways, identify reaction intermediates and transition states of molecules and clusters (zeolite, oxidizing agent, substrate). All the results obtained showed the bearing capacity of the experimental study (in vitro) with a computational study (in silico) to predict all the scientific information on the zeolite-substrate system.