TY - JOUR
T1 - CO adsorption on the "29" CuxO/Cu(111) surface
T2 - An integrated DFT, STM, and TPD study
AU - Hensley, Alyssa J.R.
AU - Therrien, Andrew J.
AU - Zhang, Renqin
AU - Marcinkowski, Matthew D.
AU - Lucci, Felicia R.
AU - Sykes, E. Charles H.
AU - McEwen, Jean Sabin
N1 - Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/11/10
Y1 - 2016/11/10
N2 - 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 Cu-based catalysis. This study uses scanning tunneling microscopy, temperature-programmed 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. 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.
AB - 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 Cu-based catalysis. This study uses scanning tunneling microscopy, temperature-programmed 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. 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.
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U2 - 10.1021/acs.jpcc.6b07670
DO - 10.1021/acs.jpcc.6b07670
M3 - Article
AN - SCOPUS:85038440616
SN - 1932-7447
VL - 120
SP - 25387
EP - 25394
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 44
ER -