Quantum-chemical and thermodynamic analysis of energy characteristics of main reactions and the initiator hydrogen peroxide in ethanol to divinyl conversion on a ZnO/Al2O3 catalyst

Abstract

The energy characteristics of the dehydration and dehydrogenation of ethanol have been evaluated by quantum-chemical analysis. It has been found that the dehydration of ethanol is an energetically favorable reaction. By analysis of the multiroute decomposition of hydrogen peroxide, the energy characteristics of individual reactions of the formation of hydroxyl and peroxide radicals and hydrogen and oxygen atoms have been determined. The transition state energies of the reactions of H₂O₂ degradation into various compounds have been estimated, allowing prediction of the behavior of radical sorption structures on the surface of the ZnO/γ-Al₂O₃ catalyst, in which ZnO is largely responsible for the dehydrogenation of ethanol to divinyl.