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.