Regensburg 2019 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 41: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge V (joint session O/CPP/DS/TT)

TT 41.8: Talk

Wednesday, April 3, 2019, 12:45–13:00, H9

Modelling the fingerprint of chemical reactions on catalytic surfaces in core-electron binding energies — •Johannes Lischner and Juhan Matthias Kahk — Imperial College London

Core-electron X-ray photoemission spectroscopy is a powerful experimental technique to gain information about chemical reactions on catalytic surfaces. Interpreting experimental spectra, however, is often challenging and theoretical modelling of core-electron binding energies is required to meaningfully assign peaks to adsorbate species. In this talk, I will present a novel first-principles modelling strategy to calculate core-electron binding energies of molecules on metallic surfaces. Specifically, we combine plane-wave/pseudoptential DFT calculations of surface slab models for geometry optimizations with all-electron Delta-SCF calculations on cluster models for determining accurate core-electron binding energies. This approach is computationally efficient and yields good agreement with experimental measurements for a wide range of adsorbates on copper(111) surfaces.