Theoretical Investigation of Ethanol Conversion to Ethylene over H–ZSM–5 and Transition Metals–Exchanged ZSM–5

Abstract  

Reaction mechanisms of ethanol conversion to ethylene over H–ZSM–5, Cu–ZSM–5, Ag–ZSM–5, and Au–ZSM–5 catalysts were investigated using density functional theory calculations. Energetics, thermodynamic quantities, rate and equilibrium constants of ethanol conversion to ethylene were obtained using the B3LYP/LanL2DZ method. The catalytic abilities of these catalysts on the reaction rates of ethanol conversion to ethylene are in order: Au–ZSM–5 > > Ag–ZSM–5 > H–ZSM–5 > > Cu–ZSM–5.