CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study
Abstract
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 »
- Authors:
-
- Department of Chemistry, Tufts University, Medford, Massachusetts 02155, United States
- Publication Date:
- Research Org.:
- Tufts Univ., Medford, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1330391
- Alternate Identifier(s):
- OSTI ID: 1331811
- Grant/Contract Number:
- FG02-05ER15730
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry. C Journal Volume: 120 Journal Issue: 44; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Hensley, Alyssa J. R., Therrien, Andrew J., Zhang, Renqin, Marcinkowski, Matthew D., Lucci, Felicia R., Sykes, E. Charles H., and McEwen, Jean-Sabin. CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study. United States: N. p., 2016.
Web. doi:10.1021/acs.jpcc.6b07670.
Hensley, Alyssa J. R., Therrien, Andrew J., Zhang, Renqin, Marcinkowski, Matthew D., Lucci, Felicia R., Sykes, E. Charles H., & McEwen, Jean-Sabin. CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study. United States. https://doi.org/10.1021/acs.jpcc.6b07670
Hensley, Alyssa J. R., Therrien, Andrew J., Zhang, Renqin, Marcinkowski, Matthew D., Lucci, Felicia R., Sykes, E. Charles H., and McEwen, Jean-Sabin. Fri .
"CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study". United States. https://doi.org/10.1021/acs.jpcc.6b07670.
@article{osti_1330391,
title = {CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study},
author = {Hensley, Alyssa J. R. and Therrien, Andrew J. and Zhang, Renqin and Marcinkowski, Matthew D. and Lucci, Felicia R. and Sykes, E. Charles H. and McEwen, Jean-Sabin},
abstractNote = {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 the “29” CuxO/Cu(111) surface is experimentally accurate.},
doi = {10.1021/acs.jpcc.6b07670},
journal = {Journal of Physical Chemistry. C},
number = 44,
volume = 120,
place = {United States},
year = {Fri Oct 28 00:00:00 EDT 2016},
month = {Fri Oct 28 00:00:00 EDT 2016}
}
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