Critical Role of Carbon Support Vacancy in Au‐Catalyzed Acetylene Hydrochlorination: A DFT Study

Acetylene hydrochlorination (AH), an important synthesis route for vinyl chloride, traditionally uses a toxic mercury catalyst. Carbon‐supported Au catalyst is considered the most promising alternative catalyst for mercury; however, the role of support defects in Au‐catalyzed AH is not very clear yet. In this work, the role of the vacancy on carbon support was studied using density functional theory. The study is focused on the effect on metallic‐Au catalysis for AH, as the reported work is basically toward various AuCl x or cationic Au species. The theoretical results well elucidate how the presence of support vacancy greatly decreases AH reaction barrier, and how it improves Au‐support interaction that may inhibit Au from agglomerating or increase catalyst lifetime. This work provides the theoretical support for developing Au catalysts used for AH.