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We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111)surfaces in top and hollow sites. The study has been performed using the localdensity approximation, the gradient corrected functional PBE, and the hybridHartree-Fock density functionals PBE0 and HSE03 within the framework ofgeneralized Kohn-Sham density functional theory using a plane-wave basis set.As expected, the LDA and GGA functionals show a tendency to favor the hollowsites, at variance with experimental findings that give the top site as themost stable adsorption site. The PBE0 and HSE03 functionals reduce thistendency. In fact, they predict the correct adsorption site for Cu and Rh butfail for Pt. But even in this case, the hybrid functional destabilizes thehollow site by 50 meV compared to the PBE functional. The results of the totalenergy calculations are presented along with an analysis of the projecteddensity of states.

CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set