Supplementary material from "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 absolutely dissociative chemisorption on single-atom Pd formed the B₁₁N₁₂Pd(2H) dihydride complex and then it proceeded with the hydrogenation reaction with C₂H₂. 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.