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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. Ryan1,2,3, Matthias Meier3,4, Zedenek Jakub3, Jan Balajka4, Jan Hulva3, David J. Payne2, Tien-Lin Lee1, Cesare Franchini4, Francesco Allegretti5, Gareth S. Parkinson3, and David A. Duncan11Diamond 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 (AgCO) 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 AgCO was 1.16 Å, in remarkably good agreement with the experimental results. [1] M. Meier et. al., Nanoscale 10, 2226 (2018)

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