BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study

The mechanisms of selective hydrogenation of acetylene to ethylene on B 11 N 12 Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H 2 and C 2 H 2 , and simulated the reaction mechanism. We discovered that H 2 underwent absolute dissociative chemisorption on single-atom Pd, forming the B 11 N 12 Pd(2H) dihydride complex, and then the hydrogenation reaction with C 2 H 2 proceeded. The hydrogenation reaction of acetylene on the B 11 N 12 Pd complex complies with the Horiuti–Polanyi mechanism, and the energy barrier was as low as 26.55 kcal mol −1 . Meanwhile, it also has a higher selectivity than many bimetallic alloy single-atom catalysts.