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Title: 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}
}