C2H2 semi-hydrogenation on the PdxMy cluster/graphdiyne catalysts: Effects of cluster composition and size on the activity and selectivity
Ying Wang, Yamin Qi, Maohong Fan, Baojun Wang, Lixia Ling, Riguang Zhang
Abstract
C2H2 semi-hydrogenation has been widely applied in industry to eliminate trace C2H2 from C2H4 feed. C2H2 semi-hydrogenation to C2H4 on a series of the newly designed catalysts, graphdiyne (GDY) as a new carbon allotrope supported different sizes of PdxMy clusters (PdxMy/GDY, M = Cu, Ag, Au, Ni; x+y = 1–3), were studied using DFT calculations. The results found that C2H2 semi-hydrogenation to C2H4 on PdxMy/GDY catalysts exhibits that both the activity and selectivity greatly depend on the composition and size of PdxMy/GDY catalysts. Surprisingly, our results for the first time discovered the Pd1/GDY catalyst with GDY supported the single atom Pd that presents the best selectivity and activity toward C2H4 formation compared to the previously reported catalysts so far in C2H2 semi-hydrogenation. This study would provide a theoretical clue for designing and screening out the potential catalysts with GDY supported small sizes of PdxMy and other metal clusters in C2H2 hydrogenation.