The poisoning effects of S atom on the (1 0 0), (1 1 0) and (1 1 1) metal surfaces of pure Ni and Ni-based alloy with IB (coinage) metals (Cu, Ag, Au) are systematically studied. The effects of IB metal dopants on the S poisoning features are analyzed combining the density functional theory (DFT) results with thermodynamics data using the ab initio atomistic thermodynamic method. It is found that introducing IB doping metals into Ni surface can shift the d-band center downward from the Fermi level and weaken the adsorption of S on the (1 0 0) and (1 1 0) surfaces, and the S tolerance ability increases in the order of Ni, Cu/Ni, Ag/Ni and Au/Ni. Nevertheless, on the (1 1 1) surface, the S tolerance ability increases in the order of Ag/Ni (or Cu/Ni), Ni, and Au/Ni. When we increase the coverage of the IB metal dopants, we found that not only Au, but Cu and Ag can increase its S tolerance. We therefore propose that alloying can increase its S tolerance and alloying with Au would be a better way to increase the resistance to sulfur poisoning of the Ni anode as compared with the pure Ni and the Ag- or, Cu-doped Ni materials. (C) 2015 Elsevier B.V. All rights reserved.