Density functional theory study of non-metal catalysts with different CN ratios for acetylene hydrochlorination

In this study, the reaction mechanism and activity of acetylene hydrochlorination catalyzed by non-metallic catalysts with different CN ratios were systematically studied using the B3LYP/6-311+G** level of density functional theory (DFT). DFT-D3 density functional dispersion correction was used in the calculation. In this reaction, C2N, C3N and C4N catalysts first adsorbed HCl and then C2H2, whereas the C5N catalyst first adsorbed C2H2 and then adsorbed HCl to form a co-adsorbed structure. The calculation results showed that the reaction energy barrier of different CN catalysts was C4N > C2N > C5N > C3N. The energy barrier of the C3N catalyst was only 14.87 kcal/mol, which was a potential non-metal catalyst for acetylene hydrochlorination.