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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 Creutzburg^2,3, Björn Arndt^2,3, Heshmat Noei², Andreas Stierle^2,3, 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.