Theory Department

Researchers at the Fritz Haber Institute have developed the Automatic Process Explorer (APE), an approach that enhances our understanding of atomic and molecular processes. By dynamically refining simulations, APE has uncovered unexpected complexities in the oxidation of Palladium (Pd) surfaces, offering new insights into catalyst behavior. more

The urgent need for a transition to sustainable energy sources demands a significant acceleration of traditional research and development cycles. Self-driving labs (SDLs), powered by artificial intelligence (AI), could play a pivotal role in this transformation. In a perspective paper in the renowned journal Nature Catalysis, researchers from the Theory Department at the Fritz Haber Institute discuss the role played by humans in future such self-driving labs for catalysis research. more

Solid Oxide Electrolysis Cells (SOECs) are efficient electrochemical devices that convert electrical energy into chemical energy by splitting water into hydrogen and oxygen, or carbon dioxide into carbon monoxide and oxygen. A team of scientists from multiple institutions, led by researchers from the Fritz Haber Institute and the FZ Jülich, has provided unprecedented insights into the atomic-scale changes affecting SOEC performance. The team studied the aging and structural transformations of the electrode material Lanthanum Strontium Manganite (LSM) and the electrolyte Yttria-Stabilized Zirconia (YSZ) during operation. Their findings highlight how local solid-state chemistry, such as cation diffusion and secondary phase formation, influences both the performance and stability of SOECs, paving the way for strategies to improve the durability and efficiency of these cells. more

Water electrolysis is pivotal for sustainable energy systems, enabling hydrogen fuel production, which can be used in chemical industry, steel production, and electricity generation. The development of efficient catalysts for the Oxygen Evolution Reaction (OER) is crucial for advancing Proton Exchange Membrane (PEM) water electrolysis, with iridium-based OER catalysts showing promise despite the challenges related to their dissolution. Collaborative research by the Helmholtz-Zentrum Berlin für Materialien und Energie GmbH and the Fritz-Haber-Institut has provided insights into the mechanisms of OER performance and iridium dissolution for amorphous hydrous iridium oxides, advancing the understanding of this critical process. more

Strategic partnership on optoionics between TUM and Max Planck Society more