  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 local
density approximation, the gradient corrected functional PBE, and the hybrid
Hartree-Fock density functionals PBE0 and HSE03 within the framework of
generalized Kohn-Sham density functional theory using a plane-wave basis set.
As expected, the LDA and GGA functionals show a tendency to favor the hollow
sites, at variance with experimental findings that give the top site as the
most stable adsorption site. The PBE0 and HSE03 functionals reduce this
tendency. In fact, they predict the correct adsorption site for Cu and Rh but
fail for Pt. But even in this case, the hybrid functional destabilizes the
hollow site by 50 meV compared to the PBE functional. The results of the total
energy calculations are presented along with an analysis of the projected
density of states.
