MATERIALS SCIENCE AND CHEMISTRY

The interaction of water with surfaces is of ubiquitous relevance in many different contexts, such as corrosion, electrochemistry, or biological systems, just to name a few. Still, our knowledge of atomistic processes at such interfaces is limited. For example, one of the main obstacles in the better performance of fuel cells is an incomplete understanding of a basic electrochemical reaction, the so-called oxygen reduction reaction. Prof. Groß and his team of the University of Ulm use the HPC systems of GCS to perform ab initio molecular dynamics simulations of structures and processes at metal-liquid interfaces which combine a reliable quantum chemical description of the interatomic interaction with a proper averaging over the many different possible configurations of the liquid. With this approach, the team of scientists addresses electrode structures and electrochemical reactions in order to contribute to the improvement of the performance of fuel cells based on a better understanding of elementary processes.