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

Abstract Reaction mechanisms of acetylene hydrochlorination catalyzed by AuCl 3 /C catalysts were investigated by density functional theory calculations. Tri-coordinated gold chloride with a vacant site shows high activity in adsorbing HCl and C 2 H 2 . Mechanisms in the first adsorption of HCl and C 2 H 2 on gold were found to be the Eley-Rideal (ER) and the Langmuir-Hinshelwood (LH) mechanisms, respectively. The transfer of Cl atom of AuCl 3 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.