Fig. 1.

DFT calculations on C₁–C₁ and C₁–C₂ coupling. DFT calculated reaction barriers (E_a) for C₁–C₁ and C₁–C₂ coupling on screened M-doped Cu systems (M = Ag, Au, Ru, Rh, and Pd). The geometries of M-doped Cu surface, C₁, C₂, and C₃ on M-doped Cu are shown with the corresponding labels, respectively. Cu, M, C, and O are illustrated as orange, light blue, gray, and red balls, respectively, while water molecules are shown as lines