Catalytic conversion of aromatics in zeolites

Zeolites are widely used for separation and catalytic conversion of aromatic molecules, especially in the petrochemical industry, where its use is essential. These microporous materials host the catalytic function thanks to the size, shape, and connectivity of its channels. This highly influences the adsorption, desorption, diffusion, and formation products. Systematic knowledge of the molecular interactions and the resulting thermodynamics of the species involved in the reaction is still limited and is of importance for the development and understanding of current and new catalysts. In this research project, molecular simulations are used to study the catalytic performance of zeolites in key processes of aromatics reforming aiming to understand why some zeolite structures work well and to verify whether some zeolite structures may have been overlooked for these applications.