SFB 1487:  Iron, upgraded!

• Subject Area: Chemistry ; Materials Science and Engineering ; Physics ; Thermal Engineering/Process Engineering
• Term: since 2022
• Website: Homepage
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 443703006

Iron is a versatile. ubiquitous, cheap and sustainable transition metal with unique properties and high reactivity. Changes in the local environment modulate the intrinsic properties. In most environments, a broad variety of oxidation and spin states is easily accessible. On one hand, this can result in unfavourable or undesirable properties, on the other hand a change in the environment can be used to improve the reactivity in a targeted manner. The CRC initiative Iron, upgraded! aims at manipulating iron’s environment in such a way that it becomes a selective, versatile and valuable substitute for rare, toxic or critical metals. Three phases are envisioned: (1) Understand Iron, (2) Tune Iron, (3) Optimize Iron. In the first four years, the basic properties of iron and their dependence on the environment will be explored. In the second phase, strategies for a targeted tuning of the coordination sphere will be developed and tested. In the third phase, iron will be optimized with respect to specific properties and an improved stability, selectivity or reactivity. We further aim at transferring new or improved concepts to other 3d-elements.Iron will be explored in three different environments, oxidic, (pseudo-)molecular and metallic, to identify the respective inherent properties. We use magnetism, different spectroscopies and catalytic reactions to probe and understand the influence of the environment. This broad perspective coupled with an overarching interpretation allows us to draw application-specific and general conclusions. We envision that this approach enables a future use of iron in a broad variety of applications where iron and its compounds will take over diverse roles and functions: as catalyst, redox or structural promotor, in magnetic or functional materials. To elucidate the interplay of redox properties, selectivity, reactivity and stability, the use of specific and precise analytical methods is mandatory. We will therefore apply and further develop unique and coupled in situ/operando methods and new theoretical approaches.The aim to upgrade iron is a timely and relevant topic. Several chemical processes and materials are based on rare, expensive, toxic or environmentally harmful metals such as ruthenium, platinum, palladium or lead. There is an urgent demand for innovative and sustainable materials and processes. For example, cheap catalysts are required for the oxygen reduction reaction in fuel cells. Embedded in the right environment, iron is an ideal candidate for this task as well as for several other applications. The CRC Iron, upgraded! conducts basic research as a foundation to realise this vision.

• DFG Programme: Collaborative Research Centres

Current projects

• A01 - Ab Initio Modelling of Fe in Molecular, Surface and Bulk Environments (Project Head Valenti, Maria Roser )
• A02 - Structural Dynamics of Iron Molybdate Catalysts for Alcohol Selective Oxidation Using In Situ and Operando Spectroscopies and Diffraction (Project Heads Albert, Barbara ;  Hess, Christian ;  Kramm, Ulrike Ingrid )
• A03 - Activity-Stability-Transport Correlations of Iron-Molybdate-Based Catalysts in Oxidative Dehydrogenation of Ethanol (Project Heads Dreizler, Andreas ;  Etzold, Bastian )
• A04 - Iron-Containing Intermetallic Compounds and Complex Oxides: Properties of Bulk and Oxidized Surfaces (Project Head Möller, Angela )
• A05 - Exploratory Syntheses of Oxoferrates and Iron Oxide Fluorides in Higher Oxidation States (Project Head Kraus, Florian )
• B01 - Tailored Force Fields of Iron Complexes for the Precise Prediction of Redox Potentials (Project Head Krewald, Vera )
• B02 - Synthesis, Physical and Catalytic Properties of Extended Macrocyclic FeN4 Complexes (Project Head Plenio, Herbert )
• B03 - Understanding Electronic Structure and Reactivity of Open-Shell Iron Compounds by Solution NMR Spectroscopy (Project Head Enders, Markus )
• B04 - Prediction and Analysis of Magnetic Interactions in Iron Dimers (Project Head Krewald, Vera )
• B05 - Combined Operando NMR and UV-Vis Spectroscopic Monitoring of Fe-Catalysed Cross Coupling Reactions (Project Head Thiele, Christina Marie )
• B06 - Precisely Embedded Iron/Nitrogen Catalytic Centers in N-Doped Carbon Nanotubes for Electrocatalysis (Project Head Schneider, Jörg J. )
• B07 - In Situ and Multi-frequency EPR for FeNC Materials and Model Complex (Project Head Schnegg, Alexander )
• B08 - Influence of Clusters and Nanoparticles on the Electronic State of Iron in Single-Atom Catalysts of Type FeNC (Project Head Kramm, Ulrike Ingrid )
• C01 - Tailoring Magnetic Properties of Iron by Non-Equilibrium Interstitial Engineering in Thin Films (Project Head Alff, Lambert )
• C02 - Interplay Between Magnetism and Crystalline Environments in Fe-Based Intermetallic Compounds (Project Head Zhang, Ph.D., Hongbin )
• C03 - Toward Tetragonalisation of Bulk Fe-Based Alloys with High Defect Population (Project Head Gutfleisch, Oliver )
• C04 - In Situ Monitoring of Iron-Catalysed Reactions by High-Field NMR Spectroscopy (Project Head Buntkowsky, Gerd )
• C05 - Influence of Promoters and Poisons on Iron (Alloy) Nanoparticles for the Selective Hydrogenation of Alkynes to Alkenes (Project Head Rose, Marcus )
• C06 - Influence of the Coordination Environment of Fe-Based Materials on the Electrochemical Stability (Project Head Ledendecker, Marc )
• C07 - Influence of Tetrele Atoms as Ligands on the Optical, Magnetic and Redox Beauvoir of Fe (Project Head Schäfer, Rolf )
• C08 - Electronic Structure and Redox Properties of Iron in Different Environments Studied by Valence and Core Level Spectroscopies (Project Head Hofmann, Jan Philipp )
• S - Preparation of Reference Compounds (Project Heads Albert, Barbara ;  Hofmann, Kathrin )
• Z - Central Tasks of the Collaborative Research Centre (Project Head Kramm, Ulrike Ingrid )
• Ö - Public Relations and Outreach (Project Head Prechtl, Markus )

• Applicant Institution: Technische Universität Darmstadt
• Participating University: Goethe-Universität Frankfurt am Main; Johannes Gutenberg-Universität Mainz; Philipps-Universität Marburg; Ruprecht-Karls-Universität Heidelberg
• Participating Institution: Max-Planck-Institut für Chemische Energiekonversion (CEC)
• Spokesperson: Professorin Dr. Ulrike Ingrid Kramm