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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 spectraTim Würger1, Wolfgang Heckel1, •Kai Sellschopp1, Heshmat Noei2, Yuemin Wang3, Andreas Stierle2,4, Stefan Müller1, and Gregor Feldbauer11Institute 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.

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