PhD position (m/f/d) | Computational modelling of nanoscale oxide materials for energy conversion applications

Einsatzort: Düsseldorf


  • Chemistry
  • Solid State Research & Material Sciences

Art der Stelle

PhD position (m/f/d) | Computational modelling of nanoscale oxide materials for energy conversion applications

Stellenangebot vom 05.05.2022

Our doctoral program offers a PhD position (m/f/d) in computational modelling of nanoscale oxide materials for energy conversion applications at the University Duisburg-Essen in full time for three years.

The transition of heavy industry as e.g. the steel production in the Ruhr area towards environmental friendliness encompasses the development of novel technologies that use hydrogen instead of carbon to reduce iron ores. This requires a fundamental understanding of the mechanisms on the atomic scale. Within the project a systematic investigation will be performed on the adsorption and incorporation of hydrogen on the surfaces of different iron oxide phases based on state-of-the-art material-specific quantum mechanical simulations using density functional theory and beyond. An essential aspect is to link the energetic trends with the underlying electronic and magnetic properties (including cation charge and orbital ordering) to gain fundamental understanding of the structure-property relation. The successful candidate will perform the research at the Department of Physics, Theoretical Physics with Prof. Rossitza Pentcheva, and, in parallel, be a graduate student of the IMPRS SusMet.

The IMPRS SusMet

Our structured, three-year doctoral program, conducted entirely in English, takes an intensive interdisciplinary approach and brings together scientists from across the globe in the Rhine-Ruhr metropolitan region of Germany.
Our partner institutes:

  • Max-Planck-Institut für Eisenforschung, Düsseldorf
  • Max-Planck-Institut für Kohlenforschung, Mülheim/Ruhr
  • Ruhr-Universität Bochum
  • Universität Duisburg-Essen

Metallurgy has provided humankind since more than five millennia with materials, tools and the associated progress. It is not only a huge engineering success story, but has also become the biggest single industrial environmental burden of our generation. Disruptive innovations are required for alternative reduction processes that convert mineral ores into metals without today’s carbon based methods that release huge amounts of CO2. SusMet focuses on the exploration of carbon-free sustainable metallurgy, employing hydrogen as reducing agent, direct electroreduction (electrolysis) and plasma synthesis. Correlated experimental, ab initio and multi-scale techniques are central to our mission.

What we offer

  • Cutting-edge research in a dynamic work environment
  • Well-structured curriculum and close supervision of the PhD projects including regular status meetings
  • An international and open-minded community with outstanding opportunities for collaboration
  • TV-L EG 13 65%, about 34.000€ gross per year

Your profile

Excellent master’s degree in physics, chemistry or materials science with focus on (theoretical) solid state physics or chemistry. Experience with ab initio modelling of materials and programming skills are desirable.

Further requirements include very good written and oral communication skills in English, ability to work independently and to cooperate with both theoretical and experimental partners.


Application deadline: June 1st 2022
Starting date: August 1st 2022 or individually later
Please apply via the IMPRS application page. We don't accept applications via post or e-mail.

We are committed to employing more handicapped individuals and especially encourage them to apply. The Max Planck Society strives for gender and diversity equality. We welcome applications from all backgrounds.


Elke Gattermann