The CO/Pt(111) Puzzle
Peter J. Feibelman(Sandia National Laboratories California), Bjørk Hammer(Sandia National Laboratories California), Jens K. Nørskov(Sandia National Laboratories California), Frank R. Wagner(Sandia National Laboratories California), Matthias Scheffler(Sandia National Laboratories California), R. Stumpf(Sandia National Laboratories California), Ramchandra M. Watwe(Sandia National Laboratories California), James A. Dumesic(Sandia National Laboratories California)
Cited by 718
Abstract
Notwithstanding half a dozen theoretical publications, well-converged density- functional calculations, whether based on a local-density or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials, underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low-temperature experimental studies.
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