Study on the effects of acetylene on an Au–Cu/C catalyst for acetylene hydrochlorination using Monte Carlo and DFT methods

Abstract

Effects of acetylene on a bimetallic Au–Cu/C catalyst for the hydrochlorination of acetylene were investigated. The deactivation of catalyst was observed after acetylene treatment. This result could be ascribed to the reduction of active species and carbon deposition on the surface of the catalyst. DFT calculations indicated that multi-adsorption of acetylene could take place on the surface of catalyst leading to active species loss. Monte Carlo simulations show that excess hydrogen chloride could be favorable to minimize the negative effects of acetylene by timely converting the adsorbed acetylene into vinyl chloride.