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Probing structural changes upon carbon monoxide coordination to single metal adatoms

DOI: 10.1063/1.5137904 DOI Help

Authors: P. T. P. Ryan (Diamond Light Source; Imperial College London) , M. Meier (TU Wien; University of Vienna) , Z. Jakub (TU Wien) , J. Balajka (TU Wien) , J. Hulva (TU Wien) , D. J. Payne (Imperial College London) , T.-l. Lee (Diamond Light Source) , C. Franchini (University of Vienna) , F. Allegretti (TU Munich) , G. S. Parkinson (TU Wien) , D. A. Duncan (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Chemical Physics , VOL 152

State: Published (Approved)
Published: February 2020
Diamond Proposal Number(s): 13817

Open Access Open Access

Abstract: In this work, the adsorption height of Ag adatoms on the Fe3O4(001) surface after exposure to CO was determined using normal incidence x-ray standing waves. The Ag adatoms bound to CO ( Ag CO 1 Ag1CO ) are found to be pulled out of the surface to an adsorption height of 1.15 Å ± 0.08 Å, compared to the previously measured height of 0.96 Å ± 0.03 Å for bare Ag adatoms and clusters. Utilizing DFT+vdW+U calculations with the substrate unit cell dimension fixed to the experimental value, the predicted adsorption height for Ag CO 1 Ag1CO was 1.16 Å, in remarkably good agreement with the experimental results.

Journal Keywords: Carbon monoxide; Standing waves; Catalyst; Minerals; Crystal lattices; Catalysis; Density functional theory; X-ray photoelectron spectroscopy; Surface science

Subject Areas: Chemistry, Physics

Instruments: I09-Surface and Interface Structural Analysis