Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 44: Poster: Oxide and Insulator surfaces: Structure, Epitaxy, Growth and Adsorption

O 44.7: Poster

Tuesday, March 13, 2018, 18:15–20:30, Poster A

Acetone on the TiO₂ rutile surfaces: Adsorption, reaction and IR spectra — Tim Würger¹, Wolfgang Heckel¹, •Kai Sellschopp¹, Heshmat Noei², Yuemin Wang³, Andreas Stierle^2,4, Stefan Müller¹, and Gregor Feldbauer¹ — ¹Institute of Advanced Ceramics, Hamburg University of Technology — ²DESY NanoLab, Deutsches Elektronensynchrotron, Hamburg — ³Institute of Functional Interfaces, Karlsruhe Institute of Technology — ⁴Physics Department, Hamburg University

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. Moreover, acetone can be oxidized via photo-catalysis at TiO₂ surfaces. Here, we studied the adsorption geometry, energetics and vibrational modes of acetone molecules on the TiO₂ rutile (110) surface with density functional theory (DFT) and IR spectroscopy. Studying a large number of possible adsorption geometries in DFT calculations, we found that even at high coverage the adsorbed acetone is able to change its configuration by thermal activation. IR spectra were recorded while dosing acetone on rutile powder particles at low temperature and agree very well with the calculated IR spectra. Increasing the temperature resulted in a reaction of the adsorbed acetone. The nature of this reaction is examined using DFT.