The CO/Pt(111) Puzzle
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Org.:
- US Department of Energy (US)
- OSTI Identifier:
- 759879
- Report Number(s):
- SAND2000-1629J
TRN: AH200031%%128
- DOE Contract Number:
- AC04-94AL85000
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Physical Chemistry
- Additional Journal Information:
- Other Information: Submitted to Journal of Physical Chemistry; PBD: 12 Jul 2000
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CARBON MONOXIDE; PLATINUM; SORPTIVE PROPERTIES; MATHEMATICAL MODELS
Citation Formats
FEIBELMAN, PETER J, HAMMER, B, NORSHOV, J K, WAGNER, F, SCHEFFLER, M, STUMPF, R, DUMESIC, J, and WATWE, R. The CO/Pt(111) Puzzle. United States: N. p., 2000.
Web.
FEIBELMAN, PETER J, HAMMER, B, NORSHOV, J K, WAGNER, F, SCHEFFLER, M, STUMPF, R, DUMESIC, J, & WATWE, R. The CO/Pt(111) Puzzle. United States.
FEIBELMAN, PETER J, HAMMER, B, NORSHOV, J K, WAGNER, F, SCHEFFLER, M, STUMPF, R, DUMESIC, J, and WATWE, R. 2000.
"The CO/Pt(111) Puzzle". United States. https://www.osti.gov/servlets/purl/759879.
@article{osti_759879,
title = {The CO/Pt(111) Puzzle},
author = {FEIBELMAN, PETER J and HAMMER, B and NORSHOV, J K and WAGNER, F and SCHEFFLER, M and STUMPF, R and DUMESIC, J and WATWE, R},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/759879},
journal = {Journal of Physical Chemistry},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 12 00:00:00 EDT 2000},
month = {Wed Jul 12 00:00:00 EDT 2000}
}
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