Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 55: Metal Oxide Surfaces III: Adsorption and Reactivity

O 55.5: Vortrag

Mittwoch, 3. April 2019, 16:00–16:15, H5

Acetone on Rutile TiO₂: Studying Adsorption via DFT and FTIRS — Tim Würger^1,2, Kai Sellschopp¹, Wolfgang Heckel¹, Yuemin Wang³, Heshmat Noei⁴, Andreas Stierle^4,5, Stefan Müller¹, and •Gregor Feldbauer¹ — ¹Institute of Advanced Ceramics, Hamburg University of Technology — ²MagIC-Magnesium Innovation Centre, Helmholtz-Zentrum Geesthacht — ³Institute of Functional Interfaces, Karlsruhe Institute of Technology — ⁴DESY NanoLab, Deutsches Elektronen-Synchrotron, Hamburg — ⁵Physics Department, Universität Hamburg

The adsorption and potential subsequent chemical reactions of acetone on TiO₂ surfaces are highly relevant to various applications ranging from photocatalysis to the formation of hybrid interfaces. In the latter case, acetone may act as a competitor to coupling agents like carboxylic acids. Here, the adsorption geometry, energetics, and vibrational modes of acetone molecules on the rutile TiO₂ (110) surface are studied using density functional theory (DFT). Especially, the importance of sampling the adsorption configuration space and of including non high-symmetry geometries is shown. The computational results are complemented with temperature-dependent ultrahigh-vacuum Fourier transform infrared spectroscopy measurements. At low temperatures the calculated and measured IR spectra agree very well, while upon increasing the temperatures emerging IR bands are seen in the experiments. The modifications of the spectra indicate thermal-induced reactions and their nature is further examined using DFT.[1]
[1] T. Würger et al., J. Phys. Chem. C 122, 19481-19490, 2018