Vibrational Spectroscopy in Catalysis
Prof. Ralf Ludwig
The research group of Professor Ludwig is located at the University of Rostock as well as at the Leibniz-Institute for Catalysis. The research program at the Leibniz-Institute for Catalysis is focused on establishing vibrational spectroscopy in catalysis. This includes the implementation of a high pressure in-situ infrared spectroscopy, the optimization of the experimental setup as well as the development and application of programs for decomposing vibrational spectra. Calculated vibrational spectra support the interpretation of measured spectra and allow predictions for the sensitivity of IR spectroscopy in catalytic reactions. The vibrational properties can be correlated with those from NMR spectroscopy and deliver interesting structure-property relations.
Moverover the research group „Physical and Theoretical Chemistry” investigates clusters, liquids and interfaces. Using appropriate methods we combine experiment and theory. On one hand we use IR, Raman and NMR spectroscopy, on the other hand we calculate properties by using density-functional calculations, classical molecular dynamics simulations as well as CPMD-simulations for smaller systems. Step by step we will try to make use of these methods for understanding processes in catalysis.
Important topics are:
Anomalies, structure and dynamics of water and aqueous solutions, properties of ionic liquids, hydrogen-bonded networks, hydration of ions, organic and bio molecules, hydrophobic effects, influence of temperature, pressure and additives on the aggregation behaviour of organic molecules and on the structure of bio molecules. Our main goal is the prediction of macroscopic properties on the basis of molecular interactions.
Our partners in the industrial area are the companies Oxeno C4-Chemie und Bayer-Schering.