Theory, Modeling and Simulation of Tomorrow's Energy Materials

Tackling the energy challenge.

Materials and Technologies for Next-Generation Energy Supply

One of the biggest challenges for the global community is the transition of the current energy system towards sustainable and highly efficient technologies for energy conversion and storage, like fuel cells, electrolysis cells (for water splitting and CO2 reduction), and batteries. The success of this transition hinges on the development of functionally optimized, environmentally friendly and economically feasible materials. With its focus in theory, modeling and computation of energy materials, IEK-13 provides essential contributions for the fundamental understanding of electrochemical phenomena, the development and characterization of tailored material solutions, and the testing and optimization of energy technologies. We harness a broad spectrum of methods to achieve these goals, ranging from quantum mechanical simulations to physical-mathematical approaches. This enables us to describe structure and charge transfer at interfaces and transport processes in multi-phase composite materials with the highest possible spatial and temporal resolution, to uncover local reaction conditions and mechanisms, and to establish relations to effective properties and performance at the cell and component level. Our research program offers versatile interfaces for model evaluation by comparison with experiments, knowledge transfer to material design and development, and testing and analysis of innovative materials, components and cells under real operating conditions. Complementarily, we are developing a platform for virtual material design, enabled with methods of Artificial Intelligence.