Reaction mechanisms of acetylene hydrochlorination catalyzed by AuCl3/C catalysts: A density functional study

Reaction mechanisms of acetylene hydrochlorination catalyzed by AuCl3/C catalysts were investigated by density functional theory calculations. Tri-coordinated gold chloride with a vacant site shows high activity in adsorbing HCl and C2H2. Mechanisms in the first adsorption of HCl and C2H2 on gold were found to be the Eley-Rideal (ER) and the Langmuir-Hinshelwood (LH) mechanisms, respectively. The transfer of Cl atom of AuCl3 to acetylene is the key step in the LH mechanism, which could form new vacant site to adsorb HCl effectively. Tri-coordinated gold was formed by removing Cl atom through addition reaction of acetylene in the induction period.