Enhanced Catalytic Performance of Palladium‐Based Catalysts Modified With the Dibenzofuran Ligand for Acetylene Hydrochlorination

ABSTRACT A new palladium‐based catalyst system modified with dibenzofuran (DBF) was developed for acetylene hydrochlorination. The optimal Pd‐DBF/SAC catalyst with the 0.5 wt% Pd loading and the 15 wt% DBF loading exhibits an elevated performance of 99.9% acetylene conversion and 99.9% vinyl chloride selectivity for more than 400 h. Characterization analysis and density functional theory (DFT) simulations revealed that the presence of oxygen‐containing DBF species of the Pd‐DBF/SAC catalyst prevents the reduction and loss of Pd species, inhibits the carbon deposition and enhances the HCl adsorbability, resulting in superior catalytic activity and stability for acetylene hydrochlorination.