Executive Summary : | The reactions of volatile organic compounds (VOCs) are challenging to control due to their high diffusion rate and volatility, resulting in low product selectivity. Catalytic reactions involving VOCs require harsh conditions and costly metal catalysts, making it crucial for the development of suitable heterogeneous catalysts that can provide an environmentally benign and economically viable pathway for their conversion into useful fine chemicals. Zeolites possess several advantages and can control the diffusion rate of VOCs. The project aims to design heterogeneous catalysts by decorating single or dual active metal sites in the supercage of zeolite-Y. Metals from first row transition elements (Cu, Fe, Ni, V), Pd, and Au will be used to create active sites in the interior cavity of zeolite-Y. Ion exchange and ship in a bottle synthesis approaches will be adopted to obtain these catalysts. The synthesized catalysts will be used to exploit toluene, xylene, acetone, and ethylene glycol into useful fine chemicals with high benefits in pharmaceuticals and agriculture. Direct C-H functionalization of toluene and xylene with acetone and cinnamaldehydes is challenging and not explored. The project aims to create an environmentally friendly and economically viable process by performing insitu oxidation of toluene to aldehydes. The rate equations for individual reactions will be predicted using various kinetic approaches, and the mechanism of mass transfer will be evaluated through Knudsen diffusion, bulk diffusion, or forced flow. Insitu FTIR, solid-state NMR analysis, and Density Functional Theory calculations will be implemented to understand the reaction mechanism, activation barrier, total energy, transition states, and reaction profile. |