Doctoral Researcher (chemistry, physics, materials science) (# of pos: 10)

TU Darmstadt, the first autonomous university in Germany, stands for excellent, relevant science with an interdisciplinary profile. At the Department of Chemistry, the CRC 1487 “Iron, upgraded!” will be instituted under the leadership of Prof. Dr. Ulrike Kramm. Besides chemists, scientists from the departments of Materials Science and Mechanical Engineering at TU Darmstadt, the Rhein-Main-Universities Goethe-Universität Frankfurt am Main (GU) and Johannes Gutenberg-Universität Mainz (JGU), as well as Universität Heidelberg (UHD), Philipps-Universität Marburg (UMR) and the Max-Planck-Institut für Chemische Energiekonversion (MPI CEC) Mülheim/Ruhr will contribute.

Within the framework of the new CRC 1487 “Iron, upgraded!”

several positions for

Doctoral Researchers (f, m, d)

are available from the next possible starting date. The positions are remunerated in percentages of the E13 salary scale according to the standards of the respective subdiscipline.

The CRC 1487 “Iron, upgraded!” addresses a fundamental research question: How does the chemical environment of iron affect its intrinsic properties? Based on a fundamental understanding of this question, the research consortium aims to upgrade iron towards new functionalities and fields of application where it can replace critical raw materials such as platinum or niobium. More detailed information on the CRC 1487 is provided online: www.chemie.tu-darmstadt.de/iron-upgraded

All vacancies are briefly described below. For all positions, very good English language skills are required. Please send your application (motivation letter, curriculum vitae, list of publications, certificate of university degree with a list of subjects and grades, other relevant documents) as a single PDF file directly to the named contact person for the respective position.

Subproject A01 – Prof. Dr. Roser Valentí ([email protected] )

Your tasks within the CRC (main working location in Frankfurt): The focus of the work will be the microscopic description of the electronic, magnetic and catalytic properties of iron embedded in different molecular, surface and bulk environ­ments by a combination of Density Functional Theory calculations and many-body methods.

Your profile: The candidate should have a diploma/M.Sc. in physics with an excellent academic back­ground and good analytical and programming skills. Knowledge on band structure calculations and many-body condensed matter methods is required. - Please provide the name and address/contact details of three scientists in case we will request recommendation letters from them.

Subproject A02 – Contact person Prof. Dr. Christian Hess ([email protected] )

Your tasks within the CRC: The goal of the activities of this project at TU Darmstadt is to elucidate the mode of operation of iron molybdate catalysts in selective oxidation reactions by using novel surface and bulk operando methods. For experimental studies during reaction conditions on the one hand already established state-of-the-art operando vibrational techniques (IR, Raman) will be applied. On the other hand, the combination of Raman spectroscopy with bulk techniques (XRD, Mössbauer) will be developed in close collaboration with other research groups (Albert, Kramm).

Your profile: The candidate should have interest in interdisciplinary work and methodical development. She/he is expected to have a Master of Science or diploma degree in Chemistry, Physics or related subjects with above average marks, as well as a strong background in spectroscopy and heterogeneous catalysis. Experience in vibrational spectroscopy, in situ/operando spectroscopy, laser spectroscopy and/or the theoretical calculation of spectra is a plus.

Subproject A03 – Contact person Prof. Bastian Etzold ([email protected] )

Your tasks within the CRC: You are studying iron molybdate catalysts for the oxidative dehydrogenation of ethanol. Therefore, you are performing kinetic studies and transient response experiments. Special focus of the research is on the stability of the materials. Additional insights are obtained by chemical reaction engineering simulations. Furthermore, you support partners, which are performing laser diagnostic experiments to determine concentration and temperature profiles on catalyst pellets.

Your profile: You have an university education in technical chemistry or chemical engineering and practical experience on kinetic studies of heterogeneous catalysed gas phase reaction and chemical reaction engineering. You like working within an international and international team on joined research questions.

Subproject B01 – Contact person Prof. Dr. Vera Krewald ([email protected] )

Your tasks within the CRC: In subproject B01, methods for the precise prediction of redox potentials will be developed. A currently limiting factor is the description of solvent influence, which can only be accurately determined using molecular dynamic approaches. To facilitate faster molecular dynamics simulations, a method for generating tailored force fields based on ab initio calculations (post-Hartree–Fock methods) will be developed in this project. The ionization and redox potentials are predicted in close, mutually beneficial exchange with experimental groups.

Your profile: A university degree in natural sciences and a good knowledge of the chemistry of transition metal complexes are required. Knowledge of a Linux computing environment as well as basic programming knowledge are desirable.

Subproject B03 – Contact person: Prof. Dr. Markus Enders ([email protected] )

Your tasks within the CRC (Main working location in Heidelberg): Molecular-organic and metal complex syntheses (ligands and iron complexes); stoichiometric and catalytic reactions using molecular iron complexes; measurement and evaluation of pNMR (pNMR= NMR of paramagnetic complexes).

Your profile: You have studied chemistry (Master's degree) and have gained experience in organic synthesis as well as in handling air-sensitive substances during your studies. Furthermore, you have basic knowledge in physical chemistry and in NMR spectroscopy. Ideally, you are also interested in mathematical-physical issues.

Subproject B04 – Contact person Prof. Dr. Vera Krewald ([email protected] )

Your tasks within the CRC: In subproject B04, analytical methods for a fundamental understanding of magnetic couplings in iron dimers will be developed on the basis of ab initio calculations (density matrix renormalization group). The influence of the ligand environment and bridging units will be quantified and linked to established concepts. The theoretical approaches are evaluated in close cooperation with experimental groups from synthesis and spectroscopy.

Your profile: A university degree in natural sciences and a good knowledge of the chemistry of transition metal complexes are required. Knowledge of a Linux computing environment are desirable.

Subproject C01 – Contact person Lambert Alff ([email protected] )

Your tasks within the CRC: Through interstitial atoms, we want to transform iron into a permanent magnetic material in thin-film model systems in this project. To do this, the thermodynamics will be "tricked" by special thin-film methods such as low-temperature molecular beam epitaxy. In addition to the many new scientific findings that are always gained and published in such a project, a new type of sustainable, "green" magnetic material with possible applications in the field of energy transition might be found if the project is successful.

Your profile: Excellent applicants with a Master's degree in materials science, physics, chemistry or a comparable field should have solid knowledge especially of solid state physics/chemistry and magnetic properties. Previous experience and practice in vacuum technology, thin film deposition and magnetic characterization is an added advantage. Excellent communication skills (written and spoken) for interdisciplinary work in our international team are required.

Subproject C03 – Contact person Prof. Dr. Oliver Gutfleisch ([email protected] )

Your tasks within the CRC: You will investigate if using precursors with a high defect density is a suitable means to increase the soluability of light elements in Fe-based alloys to stabilize the tetragonal distortion. Your main goals will be to understand how and why the physical and chemical properties of iron are altered by the induced tetragonality and which alloying elements (e.g. Co, Cu) are most promising to stabilize higher c/a ratios. Solid-gas reactions involving absorption/desorption of hydrogen and ammonia as well as severe plastic deformation will be the two experimental approaches used for the investigations, accompanied by DFT calculations.

Your profile: Requirements are an excellent scientific degree (master or comparable) in Materials Science, Physics or Chemistry, ideally with a focus on synthesis and characterization of magnetic materials as well as gas-solid reactions. You can work self-reliantly and integrate well and actively into an interdisciplinary team.

Subproject C04 – Contact person: Prof. Dr. Gerd Buntkowsky ([email protected]

Your tasks within the CRC: Investigation of iron-catalyzed hydrogenation reactions with gas-phase NMR: construction of the gas-phase NMR apparatus; detection of the reaction; characterization of the reaction kinetics as a function of catalyst composition, temperature, and pressure.

Your profile: completed studies in chemistry or physics with very good grades; interest in a combination of experiment setup, NMR measurement and data analysis.

Subproject C08 – Contact person Prof. Dr. Jan Philipp Hofmann ([email protected] )

Your tasks within the CRC: In project C08, well-defined metal and oxide supported iron model system shall be prepared by vacuum deposition methods and characterized for their electronic structure in the core and valence level regimes by using X-ray and UV photoemission spectroscopy. Special focus is on the interaction with water, oxygen, and hydrogen to determine the influence of Fe species size, morphology, and chemical composition on the fundamental redox properties in relation to the electronic structure of the systems.

Your profile: MSc level university degree in chemistry, physics or materials science. Strong interest in physical chemistry, surface science and spectroscopy. Preliminary knowledge in ultra-high vacuum experimentation, photoelectron spectroscopy or theoretical chemistry is an advantage.

In the CRC 1487 you will be able to work in an excellent team of high-profile researchers and benefit from the broad and international research network of the groups involved. If all requirements are fulfilled, the opportunity for a doctoral dissertation (Promotion) will be given.

The CRC 1487 wants to use the strengths and potentials associated with a diverse research team, particularly with a view to gender equality. Therefore, applications by non-binary/diverse and female researchers are expressly invited. Persons with a degree of disability of more than 50 % will be hired preferentially if equally qualified.

Applications are open until January 20th , 2022