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 B11N12Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H2 and C2H2, and simulated the reaction mechanism. We discovered that H2 underwent absolute dissociative chemisorption on single-atom Pd, forming the B11N12Pd(2H) dihydride complex, and then the hydrogenation reaction with C2H2 proceeded. The hydrogenation reaction of acetylene on the B11N12Pd 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.