Vibrational Spectroscopy in Catalysis

Associated Group Prof. Ralf Ludwig (University of Rostock)

Professor Ludwig's research group 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 high-pressure in-situ infrared spectroscopy and the optimization of the experimental set-up, 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 to be made about the sensitivity of IR spectroscopy in catalytic reactions. The vibrational properties can be correlated with those from NMR spectroscopy and cast light on interesting relationships between structure and properties.

Moreover the "Physical and Theoretical Chemistry" research group investigates clusters, liquids and interfaces. Using appropriate methods, we combine experiment and theory. On the one hand we use IR, Raman and NMR spectroscopy, on the other hand we calculate properties by using density-functional calculations and classical molecular dynamics simulations as well as CPMD simulations for smaller systems. Step by step we are endeavoring to apply these methods to understand 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, and also influence of temperature, pressure and additives on the aggregation behavior of organic molecules and on the structure of bio molecules. Our main goal is to predict macroscopic properties based on molecular interactions.

Our partners in the industrial area are the companies Oxeno C4-Chemie und Bayer-Schering.