Graphdiyne(GD)is a kind of new carbon-based material that exhibits particularly fascinating physical and chemical properties.[1] By using density functional theory(DFT),we have investigated the catalytic properties of triatomic clusters embedded in GD.Highly stable and active triatomic metal cluster catalysts anchored on the 18-C hexagon of graphdiyne(denoted as TM3/GD,TM = Os or Ru)are found to possess remarkable catalytic performance for selective hydrogenation processes of acetylene.