title: Assessment of hybrid density functionals for the adsorption of carbon monoxide on platinum model clusters.
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.
authors: †Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany.
authors: Thomas M
authors: TM
authors: Soini
authors: ‡Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, Connexis #16-16, Singapore 138632, Singapore.
authors: Alexander
authors: A
authors: Genest
authors: †Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany.|‡Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, Connexis #16-16, Singapore 138632, Singapore.
authors: Notker
authors: N
authors: Rösch