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Title: CO adsorption on the “29” CuxO/Cu(111) surface: An integrated DFT, STM, and TPD study

The elucidation of an accurate atomistic model of surface structures is crucial for the design and understanding of effective catalysts, a process requiring a close collaboration between experimental observations and theoretical models. Any developed surface theoretical model must agree with experimental results for the surface when both clean and adsorbate covered. Here, we present a detailed study of the adsorption of CO on the “29” CuxO/ Cu(111) surface, which is important in the understanding of ubiquitous Cubased catalysis. This study uses scanning tunneling microscopy, temperatureprogrammed desorption, and density functional theory to analyze CO adsorption on the “29” CuxO/Cu(111) surface. From the experimental scanning tunneling microscopy images, CO was found to form six different ordered structures on the “29” CuxO/Cu(111) surface depending on the surface CO coverage. By modeling the adsorption of CO on our atomistic model of the “29” CuxO/Cu(111) surface at different coverages, we were able to match the experimentally observed CO ordered structures to specific combinations of sites on the “29” CuxO/Cu(111) surface. Lastly, the high degree of agreement seen here between experiment and theory for the adsorption of CO on the “29” CuxO/Cu(111) surface at various CO coverages provides further support that our atomistic model of themore » “29” CuxO/Cu(111) surface is experimentally accurate.« less
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [2] ;  [2] ;  [3]
  1. Washington State Univ., Pullman, WA (United States). Gene and Linda Voiland School of Chemical Engineering and Bioengineering
  2. Tufts Univ., Medford, MA (United States). Dept. of Chemistry
  3. Washington State Univ., Pullman, WA (United States). Gene and Linda Voiland School of Chemical Engineering and Bioengineering and Dept. of Physics and Astronomy and Dept. of Chemistry
Publication Date:
Grant/Contract Number:
FG02-05ER15730
Type:
Published Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 44; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
Tufts Univ., Medford, MA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1330391
Alternate Identifier(s):
OSTI ID: 1331811