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O: Fachverband Oberflächenphysik

O 88: Poster Session VII: Oxides and insulators: Adsorption and reaction of small molecules I

O 88.8: Poster

Thursday, March 4, 2021, 10:30–12:30, P

Interaction of formic acid with magnetite surfaces – the DFT perspective — •Kai Sellschopp1, Marcus Creutzburg2,3, Björn Arndt2,3, Heshmat Noei2, Andreas Stierle2,3, Stefan Müller1, and Gregor Vonbun-Feldbauer11Institute of Advanced Ceramics, Hamburg University of Technology — 2DESY NanoLab, Deutsches Elektronen-Synchrotron, Hamburg — 3Fachbereich Physik, Universität Hamburg

Formic acid (HCOOH) molecules are present in atmospheric conditions and furthermore, can be seen as the smallest representative of the carboxylic acid family. Magnetite (Fe3O4) nanoparticles are utilized in various applications, such as waste water treatment, single-atom catalysis or hybrid materials. Therefore, studying the interaction of formic acid with the major facets of magnetite nanoparticles, namely the {111} and {001} facets, is highly interesting for improving their performance. Here, we present results on the adsorption of formic acid on both magnetite (111) and (001) studied through Density Functional Theory (DFT) calculations. 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 on the (111) surface, and the observed restructuring of the (001) surface is explained. In all studied cases, the dissociation of formic acid into formate and hydrogen is energetically favourable. Calculated surface phase diagrams give further insights in the processes involved under experimental conditions and indicate a stabilisation of iron vacancies on the (111) surface upon formic acid dissociation.

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