Reaction Mechanism of Acetylene Hydrochlorination in Cu-based Catalyst

The reaction mechanism of acetylene hydrochlorination in Cu-based catalyst was studied using the density functional theory( DFT). Two possible paths for acetylene hydrochlorination reaction in Cubased catalyst were illustrated with corresponding transition states. We applied the reaction mechanism to various metal chlorides and obtained an order of different catalysts by analyzing the activation free energies and reaction rate constants. The result was compared with experimental ones to verify the reaction mechanism. The deactivation reason of Cu-based catalyst and the reaction on the N /P-doped graphene were also discussed. The conclusions derived from this study would shed light on the experimental design of novel non-mercury catalyst with high performance.