A highly active nitrogen‐doped pitch‐based spherical activated carbon catalyst (PSAC‐N) is synthesized through a nitrogen‐doping treatment and used as a nonmetal catalyst for acetylene hydrochlorination. The conversion of acetylene on PSAC‐N exceeds 68 % and the selectivity of vinyl chloride is over 99 % at a temperature of 250 °C, an acetylene gas hourly space velocity of 120 h−1, and a feed volume ratio V(HCl)/V(C2H2) of 1.15. DFT calculations performed with Gaussian 09 program package reveal that the active site of PSAC‐N has a N‐6v (quaternary nitrogen bonded between two 6‐membered rings) structure. A seven benzene ring unit model is used in the DFT study. In addition, the reason for inactivation for PSAC‐N catalysts is discussed. Of all the adsorption energies obtained, the adsorption capacity of hydrogen chloride on PSAC‐N is the highest, which indicates strong ability for acetylene hydrochlorination. The reaction mechanism is determined, and the reaction energy of N‐6v(7) calculated as 236.2 kJ mol−1.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.