Scientific activities / projects

Computational Screening of Perovskites and mixed Oxides as Oxygen-Carriers in redox processes for thermochemical energy storage and industrial waste heat recovery

Starting date


Duration of contract

2-3 years


up to German TVöD 13

Type of employment

Full-time (part-time possible)

The computational science work will be carried out at the DLR Institute for Future Fuels in Cologne as part of European projects. The candidate will be part of an interdisciplinary, multinational research team of chemists, physicists, chemical, mechanical and materials engineers and will have access to numerical tools and a broad infrastructure for the structural elucidation of solids available at the DLR facilities in Cologne-Porz-Wahn.

The specific calculations will focus on material and reactor requirements of different cyclic processes relevant for the use of concentrated solar power (CSP) systems as well as for industrial waste heat recovery applications. In particular, so-called "oxygen transfer" properties of oxides of multivalent metals will be investigated. These are e.g. multi-cation oxides based on perovskites such as CaMnO3, but also High Entropy Oxides (HEO) are of interest. Such materials can be reduced by heat from renewable energy sources, e.g. hot air from an air-driven solar thermal power plant or excess electricity from photovoltaics or wind power. The resulting reduced material can then be oxidised with air to generate "solar power" or industrial process heat respectively, when needed but
renewable energy sources are not available (for example at night). Current work at DLR has already shown that certain low-cost materials are not only capable of such cyclic redox operation, but can also be formed into stable reticulated porous ceramic structures (e.g. "ceramic foams"). For future commercialisation of such concepts, it is necessary to develop, through rational design from the atomic level, ceramic materials that have the potential to be formed into stable porous structures and to enable reversible cyclic redox operation with long material lifetimes.

In this respect, the main aims and objectives of the computational work are as follows:

  • High-throughput computational screening and optimisation of perovskite compositions based on earth-rich, non-critical and environmentally friendly elements through atomistic-scale modelling  and simulation using methods such as Density Functional Theory (DFT) or molecular dynamics to rationally support materials synthesis research.
  • Screening of different possible redox pairs depending on the concentration and valence of the cation dopants with regard to the extent of reduction/oxidation δ in redox schemes. Calculation of thermodynamic parameters such as reduction enthalpies as a function of material composition and at different operating temperatures and oxygen partial pressures.
  • Simulations of solid-state structures to correlate them with chemical reactions and resulting lattice distortions (expansion/contraction) and dimensional changes.
  • Cross-fertilization of atomistic-scale modelling results with experimental work/data provided by ongoing projects.
  • Simulation studies for the development of components made of redox-oxide materials.
  • Quality assurance documentation of models and simulation studies.
  • Preparation of scientific publications and representation of project results at conferences.
  • Communication with project partners in German and European projects.
  • Development of exploitation strategies for the project results.

Your qualifications:

  • PhD in the field of materials science/solid state physics/chemistry/chemical engineering, with an emphasis on numerical analysis
  • proven experience with DFT calculations relevant to redox oxide materials
  • Independent and structured approach to work
  • good oral and written communication skills
  • fluent English and German language skills
  • familiarity with material databases and data mining desireable
  • experience with graphics/visualisation software for graphical representation of results (e.g. 3D nanoparticles, molecular structures, animations) welcome
  • ideally experience/background in working on international projects and relevant requirements for writing results and reports

Your benefits:

Look forward to a fulfilling job with an employer who appreciates your commitment and supports your personal and professional development. Our unique infrastructure offers you a working environment in which you have unparalleled scope to develop your creative ideas and accomplish your professional objectives. Our human resources policy places great value on a healthy family and work-life-balance as well as equal opportunities for persons of all genders (f/m/x). Individuals with disabilities will be given preferential consideration in the event their qualifications are equivalent to those of other candidates.

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Technical contact

Dr. Christos Agrafiotis
Institute of Future Fuels

Phone: +49 2203 601-4132

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Dr. Martin Roeb
Institute of Future Fuels

Phone: +49 2203 601-2673

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Vacancy 79932

HR department Cologne

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DLR site Jülich

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DLR site Cologne, Headquarters

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DLR-Institute of Future Fuels

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