Molecular Study of Phenyl Formation on ZSM-5: Comparison between Surface and Gas Phase Reactions

ABSTRACTThis study investigates the mechanism of aromatic formation from acetylene over zeolite catalyst. The mechanism of reaction was focused following continuous acetylene addition scheme at two different phases: gaseous and adsorbed phases. By evaluating the Gibbs free energy (ΔG) profile of theoretical density functional theory calculation, the comparison could summarize adequately whether, in the presence of zeolite particle, the aromatic formation reactions could have reduced barrier energies of addition reactions with respect to the gaseous phase ones, a sort of catalytic effect.