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Institute of Energy and Climate Research
Theory and Computation of Energy Materials (IEK-13)

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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.

Materialien und Technologien für die Energiewende


Computergestützte Materialmodellierung

Computational Materials Modeling (CMM)

The division Computational Materials Modeling focusses on the development and application of methodologies for simulations on atomic and molecular scales. We apply these methodologies for investigations of structure and dynamics at electrochemical interfaces and in nanoscale materials. More: Computational Materials Modeling (CMM) …

Theory of Electrochemical Interfaces and Materials

Theory of Electrochemical Interfaces and Materials (TIM)

The theory division is concerned with the development of mathematical-physical formalisms to describe materials phenomena on all scales. Abstract models are formulated and solved with approaches that originate from the fundamental physical disciplines. More: Theory of Electrochemical Interfaces and Materials (TIM) …

Physical Modeling and Diagnostics

Physical Modeling and Diagnostics (PMD)

To enable novel energy technologies, we develop a fundamental understanding of electrochemical materials, components and devices as well as methods for their development, optimization and characterization. More: Physical Modeling and Diagnostics (PMD) …