Focusing on the mechanisms of coking inhibition properties of the nickel-based alloy catalysts, the adsorption and diffusion of single C atoms and C dimer on the (111) surfaces of pure metals (Ni, Cu, Ag and Au), as well as the bimetallic systems (Ni/M) with 1/4 ML of M atoms in the surface layer of Ni(111) are studied based on spin-polarized density functional theory calculations, where M represents the IB metals (Cu, Ag and Au). It is confirmed that C atoms are energetically favorable to be adsorbed at the three-fold hollow sites on the pure Ni and M surfaces. Introducing M into Ni surface can weaken the adsorption of C due to the 3d-bands of the dopant atoms are farther from the Fermi level than those of Ni, which makes the three-fold hollow sites with IB dopant neighbor(s) unstable for carbon adsorption. The diffusion barriers for the process of C-dimer formation (C + C -> C dimer) on the bimetallic surface are all higher than that on pure nickel. The results provide a proper explanation on the suppression effects of carbon deposition on the nickel-based alloy catalysts. (C) 2013 Elsevier B.V. All rights reserved.