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O: Fachverband Oberflächenphysik

O 49: Oxide and Insulator Surfaces: Adsorption

O 49.3: Poster

Dienstag, 21. März 2017, 18:30–20:30, P1A

The acetone/TiO₂ (110) rutile interface: geometry, energetics and vibrational modes — Tim Würger, Wolfgang Heckel, •Kai Sellschopp, Stefan Müller, and Gregor Feldbauer — Hamburg University of Technology, Institute of Advanced Ceramics

Acetone is often present in chemical reactions during the formation of hybrid interfaces, and thus is a potential competitor to coupling agents like carboxylic acids. Therefore, we studied the adsorption geometry and energetics of acetone molecules on the TiO₂ (110) rutile surface with density functional theory (DFT). The focus lies on identifying and quantifying differences between molecular and dissociated adsorption modes. It turnes out, that saturation coverage is reached at 0.5 molecules per undercoordinated surface Ti atom. Furthermore, η¹-acetone binds ≈0.23 eV stronger then η¹-enolate, and 0.70 eV weaker than acetic acid. Corresponding vibrational spectra are presented and compared to IR spectroscopy experiments.^[1]

[1] H. Noei, A. Stierle, DESY Hamburg, private communication.