Dehydration of 1,2–propanediol to propanal and propanone using H–ZSM–5 and H–MOR catalysts by ONIOM method

Abstract

The reaction on H–ZSM–5, H–MOR and H–TON catalysts are individually composed of three steps for 1,2–propanediol conversion to propanal and four steps for conversion to propanone. The reaction mechanisms for dehydration of 1,2–propanediol to propanal and propanone over H–ZSM–5, H–MOR and H–TON cata-lysts were studied using ONIOM (B3LYP/6–31+ G(d):AM1) method. Thermody-namic properties, reaction energies, rate and equilibrium constants of 1,2–propanediol to propanal and propanone over H–ZSM–5, H–MOR and H–TON catalysts reactions were determined at 298.15 K. The rate constants for 1,2–propanediol conversion to propanal and 1,2–propanediol conversion to propanone over H–ZSM–5, H–MOR and H–TON catalysts are in decreasing orders: H–TON > H–ZSM–5 > H–MOR, and H–ZSM–5 > H–MOR > H–TON, respectively.