Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 49: Oxide Surfaces 1
O 49.6: Talk
Wednesday, September 7, 2022, 16:15–16:30, S053
Interaction of organic acids with magnetite surfaces - the DFT perspective — Kai Sellschopp1, Wernfried Mayr-Schmölzer1, Somak Banerjee1, Johann Fleischhaker1, Robert Meißner2, and •Gregor Vonbun-Feldbauer1 — 1Institute of Advanced Ceramics, TU Hamburg, Germany — 2Institute of Polymers and Composites, TU Hamburg, Germany
Magnetite nanoparticles have a high potential for diverse applications like waste-water treatment, catalysis, and hybrid materials. Formic acid and phosphoric acid can be viewed as the smallest representatives of the acids, which are used to functionalize magnetite nanoparticles. Here, we present results from density functional theory (DFT) calculations on the adsorption of such acids on magnetite low index surfaces. For modelling the adsorption, the configuration space is a challenge and here an approach is presented which allows to sample the adsorption configuration space and to select configurations as input for DFT calculations using unsupervised machine learning approaches. The resulting structures allow for in-depth analyses of the systems including structural and electronic effects.