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O: Fachverband Oberflächenphysik
O 59: Oxide and Insulator Interfaces II
O 59.9: Talk
Wednesday, March 20, 2024, 17:00–17:15, MA 144
Calculating core-level binding energies of small molecules on Fe3O4(111) — Pauline Schütt1,2,3, Heshmat Noei2, Wernfried Mayr-Schmölzer1, Andreas Stierle2,3, and •Gregor Vonbun-Feldbauer1 — 1Institute of Advanced Ceramics, TU Hamburg, Germany — 2DESY NanoLab, Deutsches Elektronen-Synchrotron, Hamburg, Germany — 3Fachbereich Physik, Universität Hamburg, Germany
The identification of species adsorbed on surfaces, especially under reactive conditions, is crucial for a better understanding and subsequent optimization of processes in various applications ranging from heterogeneous catalysis to hybrid nanocomposites. Here, various small organic and inorganic carbon compounds adsorbed on a magnetite (111) surface are studied computationally using Density Functional Theory (DFT). These molecules on magnetite surfaces are highly relevant, for example, in Fischer-Tropsch synthesis. After geometry optimization and a stability analysis for selected molecules, the core-level binding energies of the oxygen and carbon atoms involved are calculated using different approximations within DFT. The different approaches are compared. The results are rationalized and connected with experimental X-ray photoemission spectra to support the identification of species.
Keywords: Magnetite; Density Functional Theory; Core-level energies; XPS; Catalysis