Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study

► We have studied ionic and radical adsorption on Au low-index surfaces. ► Cluster and periodic approaches, as well as different DFT functionals are analyzed. ► The Au(111) surface seems to be more sensitive to the different model approaches. ► The Au(100) and Au(110) surfaces showed to be unaffected by the choice of model. ► Adsorption on the Au(110) surface is favored independently of the methods used.