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

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 site adsorption is presented. The applied functionals include the gradient-corrected Perdew–Burke–Ernzerhof (PBE) and Becke–Lee–Yang–Parr (BLYP) functionals, and the corresponding hybrid Hartree–Fock density functionals HSE and B3LYP. We find that PBE-based hybrid functionals (specifically HSE) yield, with...