User Project Details

SPECSY

Spectroscopy at electrochemical interfaces

Chemistry

Universität Tübingen

Institut für Physikalische und Theoretische Chemie

A major challenge for understanding electrochemical systems on the atomistic scale is that the access to the solid-liquid interface is impeded by an extended electrolyte layer. This limits experimental techniques, but it also follows that computational models with 3D-periodic slabs separated by vacuum are an incomplete approximation. For this project, electronic structure calculations with subsequent computational optical spectroscopy will be carried out at electrochemical interfaces that are also investigated experimentally in our group. These interfaces will be modeled by DFT, the excited states will be performed by RPA, GW, and BSE. As electrochemical systems, they are rather larger and therefore computationally demanding. We use reflection anisotropy spectroscopy for the optical spectroscopy. This spectroscopy can provide an atomistic understanding of the interface structures. The systems studied here are electrodes for solar water splitting and catalysts for negative emissions.