The CO/Pt(111) Puzzle
The Journal of Physical Chemistry B2000Vol. 105(18), pp. 4018–4025
Citations Over TimeTop 1% of 2000 papers
Peter J. Feibelman, Bjørk Hammer, Jens K. Nørskov, Frank R. Wagner, Matthias Scheffler, R. Stumpf, Ramchandra M. Watwe, James A. Dumesic
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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