Theoretical study of conversion reactions of ketone to hydroxyalkylene in cluster models of zeolite H-ZSM-5

Conversions of acetaldehyde to hydroxyethylene, acetone to 2-hydroxypropylene, butanone to 2-hydroxybutene and 2-pentanone to 2-hydroxypentene catalyzed by H-ZSM-5 have been theoretically studied using quantum chemical methods. Three steps of the reaction mechanism were found and thermodynamic properties of each reaction steps and equilibrium constants of overall reaction have been obtained. The activation energies of all conversion reactions derived at three different methods are reported.