Dresden 2026 – scientific programme

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O: Fachverband Oberflächenphysik

O 94: Oxides and insulators: Adsorption and reaction of small molecules

O 94.2: Talk

Friday, March 13, 2026, 10:00–10:15, HSZ/0204

Calculating vibrational bands for formic acid on magnetite surfaces — •Gregor Vonbun-Feldbauer — Institute for Interface Physics and Engineering, TU Hamburg, Germany — Institute of Surface Science, Helmholtz-Zentrum hereon, Germany

Understanding the adsorption properties of organic molecules on oxide surfaces, such as their adsorption geometry, is crucial for optimising processes in various applications, ranging from heterogeneous catalysis to hybrid nanocomposites. In this study, the adsorption of formic acid on magnetite surfaces (001), (111) and (112) is examined using Density Functional Theory (DFT). The vibrational properties are then calculated and compared with experimental infrared spectroscopy data for single crystalline surfaces and nanoparticles. This enables adsorption geometries and modes to be identified.

Keywords: Magnetite; Density Functional Theory; vibrational bands; IR spectroscopy; adsorption