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O: Fachverband Oberflächenphysik

O 101: Poster Session VIII: Oxides and insulators: Adsorption and reaction of small molecules II

O 101.1: Poster

Thursday, March 4, 2021, 13:30–15:30, P

Probing structural changes upon carbon monoxide coordination to single metal adatoms — •Paul T. P. Ryan^1,2,3, Matthias Meier^3,4, Zedenek Jakub³, Jan Balajka⁴, Jan Hulva³, David J. Payne², Tien-Lin Lee¹, Cesare Franchini⁴, Francesco Allegretti⁵, Gareth S. Parkinson³, and David A. Duncan¹ — ¹Diamond Light Source, Didcot, OX11 0QX UK — ²Department of Materials, Imperial College London, SW7 2AZ UK — ³Institute of Applied Physics, TU Wien, Austria — ⁴Faculty of Physics and Center for Computational Materials Science, University of Vienna, Austria — ⁵Physics Department E20, Technical University of Munich, 85748 Garching, Germany

The application of highly accurate, but yet computationally cheap, density functional theory (DFT) calculations allows for the fine tuning of catalyst development. However, it is necessary to have stringent benchmarks against which these calculations are tested. 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. CO coordinated Ag adatoms (Ag^CO) were found to be pulled out of the surface to an adsorption height of 1.15±0.08 Å, compared to the previously measured height of 0.96±0.03 Å for bare Ag adatoms[1]. Utilising DFT+vdW+U calculations with the substrate unit cell dimension fixed to the experimental value, the predicted adsorption height for Ag^CO was 1.16 Å, in remarkably good agreement with the experimental results. [1] M. Meier et. al., Nanoscale 10, 2226 (2018)