Theoretical research on Pd cluster catalysts for the direct dehydrogenation of propane to propylene

Abstract In this article, the feasibility of catalytic dehydrogenation of propane by Pd clusters (Pd 7 , Pd 6 C, Pd 6 Si, Pd 6 Ge, and Pd 6 Sn) was investigated by using density functional theory (DFT). It was found that Pd 6 Sn has the strongest electron mobility and the ability to activate CH bonds, and the highest adsorption barrier (−75.16 kcal/mol) with propylene. The first pathway of the Pd 6 Sn‐catalyzed primary reaction has the lowest decisive step barrier (16.65 kcal/mol), and the second pathway of the secondary reaction has the highest decisive step barrier (62.25 kcal/mol). It was demonstrated that both the catalyst's electron‐leaping ability and the ability to activate CH bonds were the key factors affecting the activity, and the adsorption strength of the catalyst to the product was the main factor affecting the selectivity. It was shown that Pd cluster‐catalyzed PDH is theoretically feasible and Pd 6 Sn is likely to be a potential cluster catalyst for propane dehydrogenation.