Study on the reaction mechanism of acetylene selective hydrogenation catalysts Pd-Ag/Al2O3

Abstract

Taking active component Pd-Ag alloy and catalyst carrier Al2O3 as the research object, the catalytic mechanism of acetylene hydrogenation reaction was explored by quantum mechanics theory and Monte Carlo method. In this paper, the activation energy on the catalyst surface, H2 dissociation process, acetylene and ethylene hydrogenation reaction were calculated. From the thermodynamic point of view, the increase of the co-catalyst Ag content enhances the desorption of ethylene on the catalyst surface, reduces the probability of ethane formation, and thus enhances the selectivity of acetylene hydrogenation. Through further process simulation studies, the quantum chemistry method and Monte Carlo method can be used to obtain the mechanism and optimal conditions for the selective catalytic hydrogenation of acetylene, with saving a lot of manpower and material resources.