Multiscale Methods for Theoretical Spectroscopy of Oxide Surfaces under Catalytic Oxidation Conditions (B08)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 388390466

Project B08 will accelerate the developed methods of the first funding period to investigate real-life catalytic problems under electrochemical and thermal reaction conditions in collaboration with theoretical and experimental groups. Different reactions are studied in the time domain and the developed protocols will be used to interpret experimental data from vibrational spectroscopy, optical and X-ray spectroscopy, EPR spectroscopy and magneto-structural studies. To mimic surface environment effects surrounding the active catalytic sites, large clusters with 100-200 atoms are studied.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 247: Heterogeneous Oxidation Catalysis in the Liquid Phase – Mechanisms and Materials in Thermal, Electro-, and Photocatalysis
• Applicant Institution: Ruhr-Universität Bochum
• Project Heads: Professor Dr. Frank Neese; Professor Dr. Rochus Schmid, until 6/2022