The CO/Pt(111) Puzzle
Journal Article
·
· Journal of Physical Chemistry
OSTI ID:759879
Notwithstanding half a dozen theoretical publications, well-converged density-functional calculations, whether based on a local 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.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 759879
- Report Number(s):
- SAND2000-1629J; TRN: AH200031%%128
- Journal Information:
- Journal of Physical Chemistry, Other Information: Submitted to Journal of Physical Chemistry; PBD: 12 Jul 2000
- Country of Publication:
- United States
- Language:
- English
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