Abstract
We examined computationally the adsorption of CO on various sites of (111) facets of the model clusters Pt79 and Pt225 with the semilocal exchange-correlation functionals PBE, TPSS, and M06L as well as their corresponding hybrid DFT variants PBE0, TPSSh, and M06. The adsorption of CO molecules on Pt(111) is a well-known challenge for the Kohn-Sham DFT approach because one has to treat adequately the electronic structure of the metallic moiety and simultaneously control the self-interaction in the adsorbate. Indeed, in the context of the so-called CO puzzle, hybrid DFT methods do not appear to be beneficial.
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