SKM 2023 – scientific programme

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O: Fachverband Oberflächenphysik

O 81: Oxide and Insulator Surfaces I: Adsorption and Reaction of Small Molecules

O 81.1: Talk

Thursday, March 30, 2023, 15:00–15:15, CHE 91

Adsorption of phosphonic acids on Fe₃O₄ (001) surfaces - a DFT study — Wernfried Mayr-Schmölzer, Johann Fleischhaker, Somak Banerjee, Kai Sellschopp, and •Gregor Vonbun-Feldbauer — Institute of Advanced Ceramics, TU Hamburg, Germany

The usage of magnetite nanoparticles is interesting for diverse applications from catalysis to hybrid materials. In organic-inorganic hybrids, organic linker molecules are used to allow for the self-assembly of functionalized nanoparticles. The impact of linkers with different functional groups on the, e.g., mechanical properties of assembled materials is not fully clear yet. Here, we present results from investigating the adsorption of small phosphonic acids on the magnetite (001) surface using density functional theory calculations to shed light on this essential interface. For the surface a distorted bulk truncated termination and the sub-surface cation vacancy reconstruction model are used. The adsorption configuration space is sampled and configurations as input for DFT calculations are selected using unsupervised machine learning approaches. Structural, energetic, electronic, and vibrational results are presented and compared to carboxylic acids. Potentials for multi-scale modeling approaches are sketched.