The CO/Pt(111) Puzzle

The CO/Pt(111) Puzzle

by P.J. Feibelman, B. Hammer, J.K. Nørskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, and J. Dumesic.

10. Phys. Chem. B, 105, 4018 (2001).

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.