Catalytic Dehydrogenation of Ethane over Au(I) exchanged ZSM-5: A DFT Study

摘要

The dehydrogenation of light paraffins or light alkanes into the corresponding alkenes is a very important process as there is a high demand for such olefins and alkenes. The consumption of ethene has dramatically increased due to its importance as a starting material for many processes in chemical industries. Ethene is widely used for the production of many important polymers like polyethylene as well as for alcohols such as ethanol. Zeolites are solid aluminosilicate catalysts widely used in the petrochemical industry because of their interesting catalytic properties, including a high catalytic activity and selectivity and a remarkable stability. Many cases were found where the introduction of metal atoms in the zeolitic framework improves then-catalytic properties for the dehydrogenation of light alkanes. Many theoretical studies proposed that the heterolytic C-H bond cleavage is the first step in the non-oxidative dehydrogenation of light alkanes over transition metal exchanged ZSM-5 zeolite. The cleavage of this stable sigma bond of C-H bond is difficult and requires C-H bond activation by means of a suitable reagent.