Master's Thesis; f​/m​/x Quantum chemical calculations of redox materials thermochemical cycles

The Institute for Future Fuels researches processes that enable the production of fuels and chemical base materials using renewable energy sources and resources. The focus is on the use of solar heat and electricity as well as sustainable process management.

In the Department of Solar Chemical Process Development, we are researching innovative ways to produce hydrogen and other synthetic fuels with concentrated solar energy from water and CO2 using solid redox materials.

Computer-aided pre-screening of suitable redox materials using high-throughput electronic structure calculations, data science techniques and in-depth analysis of the electronic and structural properties of promising compounds using quantum chemistry methods has become a crucial step in modern materials development.

As part of your Master's thesis, you will analyse redox materials using state-of-the-art quantum chemical methods to optimize their properties and search for materials with improved redox properties.

• involvement in DFT calculations of point defects in doped ceria
• quantum chemical calculations for the optimization of material properties
• planning, carrying out and evaluating simulation series
• analyzing the thermal and chemical expansions of cerium oxides during redox cycles
• documenting and presenting the results

• ongoing Master's degree in chemistry, physics, materials science or a similar subject
• general knowledge of theoretical chemistry and solid-state physics/chemistry
• IT affinity and openness to learning new techniques
• initial experience with scripting and/or DFT calculations
• independent and structured way of working in a team
• good written and spoken English

Remuneration is up to the German TVöD EG5 depending on qualifications and assigned tasks.

We look forward to getting to know you!

If you have any questions about this position Vacancy- please contact:

Dr. Lena Klaas

Tel.: