CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study

Hensley, Alyssa J. R.; Therrien, Andrew J.; Zhang, Renqin; Marcinkowski, Matthew D.; Lucci, Felicia R.; Sykes, E. Charles H.; McEwen, Jean-Sabin

doi:10.1021/acs.jpcc.6b07670

Title: CO Adsorption on the “29” Cu _x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study

Journal Article · Fri Oct 28 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b07670· OSTI ID:1330391

Hensley, Alyssa J. R.; Therrien, Andrew J. ^[1]; Zhang, Renqin; Marcinkowski, Matthew D. ^[1]; Lucci, Felicia R. ^[1]; Sykes, E. Charles H. ^[1]; McEwen, Jean-Sabin

Department of Chemistry, Tufts University, Medford, Massachusetts 02155, United States

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” Cu_xO/ 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” Cu_xO/Cu(111) surface. From the experimental scanning tunneling microscopy images, CO was found to form six different ordered structures on the “29” Cu_xO/Cu(111) surface depending on the surface CO coverage. By modeling the adsorption of CO on our atomistic model of the “29” Cu_xO/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” Cu_xO/Cu(111) surface. Lastly, the high degree of agreement seen here between experiment and theory for the adsorption of CO on the “29” Cu_xO/Cu(111) surface at various CO coverages provides further support that our atomistic model of the “29” Cu_xO/Cu(111) surface is experimentally accurate.

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Research Organization:: Tufts Univ., Medford, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-05ER15730

OSTI ID:: 1330391

Alternate ID(s):: OSTI ID: 1331811

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 120 Journal Issue: 44; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 24 works

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Title: CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study

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Title: CO Adsorption on the “29” Cu _x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study