News – Institute of Quantum Computing

The IKON Aerospace Center is researching new materials for more powerful batteries and fuel cells. The IKON scientists are now using a quantum computer for this purpose. They use this to simulate electrochemical processes inside the energy storage system. This means that the materials used can be designed in such a way that the performance and energy density of batteries and fuel cells increase significantly.

The special thing about this project is the use of a quantum computer for a very application-oriented task in materials research. IKON combines basic research with applied research in the field of energy storage.

Quantum chemistry determines the power and energy density

Electromobility primarily requires small and light energy storage devices with high capacity and performance. The material and structure of the electrodes are decisive factors. They influence the energy density and the electrical voltage. With optimized materials it is also possible to prevent decomposition processes and thus increase the service life of batteries and fuel cells.

When electricity flows through a battery or fuel cell, ions inside migrate from one electrode to the other. At the electrode surfaces, the ions either give or take up an electron. These processes can be described exactly with the help of quantum physics. The electrons change their quantum mechanical state. We simulate these energy states with a quantum computer. In this way we can calculate how much energy is in the electrochemical reactions or how quickly they take place.

In the simulations, the IKON scientists compare the quantum chemical interaction for various novel materials and electrode structures. Their aim is to achieve the highest possible chemical binding energies for electrons in batteries. In fuel cells, hydrogen and oxygen should react with one another as efficiently as possible.

Targeted material design of battery electrodes with quantum computers

Quantum simulations can revolutionize computer-aided material design. We want to optimize the chemical composition of the electrodes and their microscopic structure. With a quantum computer, we can ideally map the quantum chemical processes on the electrodes of batteries and fuel cells.