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O: Fachverband Oberflächenphysik
O 119: Oxides III: Single-Atom Catalysis, Iron Oxides
O 119.5: Vortrag
Freitag, 20. März 2020, 11:45–12:00, REC C 213
Formic acid adsorption and dissociation on magnetite (111) — •Kai Sellschopp1, Marcus Creutzburg2,3, Björn Arndt2,3, Heshmat Noei2, Andreas Stierle2,3, Stefan Müller1, and Gregor Vonbun-Feldbauer1 — 1Institute of Advanced Ceramics, Hamburg University of Technology — 2DESY NanoLab, Deutsches Elektronen-Synchrotron, Hamburg — 3Fachbereich Physik, Universität Hamburg
Magnetite (Fe3O4) nanoparticles are utilized in different fields like waste water treatment, single-atom catalysis or hybrid materials. Formic acid molecules are usually present in atmospheric conditions. Further, they can be seen as the smallest representative of the carboxylic acid family. Therefore, studying the interaction of formic acid with the major facets of magnetite nanoparticles, namely the {111} and {001} facets, is highly interesting for their various applications. Here, we present results on the adsorption of formic acid on magnetite (111) studied through calculations based on Density Functional Theory (DFT). In agreement with surface science experiments, the formation of a (√3×√3)R30∘ superstructure and two different binding modes, a quasi-bidentate and a chelating mode, are found. Independent of the binding mode, the formic acid dissociates on the surface into formate and hydrogen. Calculated surface phase diagrams give further insights in the processes involved under experimental conditions and indicate a separation of the formate and the residual hydrogen originating from the formic acid dissociation.