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A study of the adsorption of CO on late 4d and $5d$ transition metal (111)surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow siteadsorption is presented. The applied functionals include the gradient correctedPBE and BLYP functional, and the corresponding hybrid Hartree-Fock densityfunctionals HSE and B3LYP. We find that PBE based hybrid functionals(specifically HSE) yield, with the exception of Pt, the correct site order onall considered metals, but they also considerably overestimate the adsorptionenergies compared to experiment. On the other hand, the semi-local BLYPfunctional and the corresponding hybrid functional B3LYP yield verysatisfactory adsorption energies and the correct adsorption site for allsurfaces. We are thus faced with a Procrustean problem: the B3LYP and BLYPfunctionals seem to be the overall best choice for describing adsorption onmetal surfaces, but they simultaneously fail to account well for the propertiesof the metal, vastly overestimating the equilibrium volume and underestimatingthe atomization energies. Setting out from these observations, generalconclusions are drawn on the relative merits and drawbacks of varioussemi-local and hybrid functionals. The discussion includes a revised version ofthe PBE functional specifically optimized for bulk properties and surfaceenergies (PBEsol), a revised version of the PBE functional specificallyoptimized to predict accurate adsorption energies (rPBE), as well as theaforementioned BLYP functional. We conclude that no semi-local functional iscapable to describe all aspects properly, and including non-local exchange alsoonly improves some, but worsens other properties.

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies