Multiscale Methods for Theoretical Spectroscopy of Oxide Surfaces under Electrochemical Conditions
The aim of project B8 is to develop and validate multi-method and multi-scale computational protocols that will be used to interpret the spectroscopic response of the real surface catalysts in greater detail. It will thus contribute to unravel the complex information content, which is hidden in in situ X-ray photoemission and vibrational (IR, Raman, rRaman) spectroscopic studies of Co-Fe spinel surfaces. Realistic slabs of model structures will be developed that include defects, solvent environment, and electrochemical potentials. The project will, further, deliver accurate geometric structure descriptions of solid systems under complex environmental conditions.