TRR 247:  Heterogeneous Oxidation Catalysis in the Liquid Phase – Mechanisms and Materials in Thermal, Electro-, and Photocatalysis

• Subject Area: Chemistry ; Computer Science, Systems and Electrical Engineering ; Materials Science and Engineering ; Physics ; Thermal Engineering/Process Engineering
• Term: since 2018
• Website: Homepage
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 388390466

In this initiative, 20 research groups from the Ruhr-Universität Bochum, Universität Duisburg-Essen, Christian-Albrechts-Universität zu Kiel, the Max-Planck-Institut für chemische Energiekonversion, the Max-Planck-Institut für Kohlenforschung, both in Mülheim/Ruhr and the Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, have joined forces to establish the CRC/TRR 247 with an ambitious re¬search program that comprehensively investigates the Heterogeneous oxidation catalysis in the liquid phase. Joint activities will ensure close ties between the groups and a comprehensive education of the PhD students working in the CRC. The overall goal of the CRC/TRR 247 is to enable a rational design of new, abundant and superior catalysts based on mixed metal oxides for catalytic selective oxidation processes in the liquid phase. Thereby, the CRC/TRR 247 aims at contributing to the efficient use of sustainable resources for the production of chemicals in a post-fossil era. The ambitious scientific vision of the consortium is to advance the fundamental understanding of catalyzed oxidation reactions at the solid–liquid interface of mixed oxides to a new level. Compared to gas-phase catalysis on metals, such understanding is hindered by a higher structural and compositional complexity on both sides of the interface. Therefore, a three-stage research strategy has been developed that acknowledges the role of real structure of the oxide surface. The strategy includes (i) the generation of a consistent base of empirical knowledge within a pre-defined parameter set (materials and reactions) in form of structure–composition–reactivity correlations (focus of the first funding period), (ii) the elucidation of reaction mechanisms and identification of active sites that are responsible for these correlations (focus of the second funding period), and (iii) the application of this new knowledge for predictions beyond the initial parameter set for a rational design of superior catalysts (focus of the third funding period). The CRC/TRR 247’s structure unites the required experimental and theoretical techniques for this research agenda from chemistry, physics, and engineering in three Research Areas: A (Catalysis), B (Analysis), and C (Synthesis).

• DFG Programme: CRC/Transregios

Current projects

• A01 - Thermal Catalysis: Activity and Selectivity Patterns of the Transition Metal Oxides in Different Oxidation Reactions (Project Heads Behrens, Malte ;  Muhler, Martin )
• A02 - High-Resolution Nanoelectrochemical Microscopy and Single Particle Electrocatalysis for Activity-Structure Correlation (Project Heads Andronescu, Corina ;  Schuhmann, Wolfgang ;  Tschulik, Kristina )
• A04 - Surface Reactivity of Model Oxide Catalysts (Project Head Roldan Cuenya, Beatriz )
• A05 - Quantum Chemical Investigation of Catalytic Cycles on Transition Metal Oxides (Project Head Hättig, Christof )
• A06 - Density Functional Theory and Molecular Dynamics Studies of Selective Oxidation Reactions of Alcohols and Diols in Aqueous Solutions on Transition Metal Oxides (Project Heads Exner, Kai Steffen ;  Spohr, Eckhard )
• A07 - Oxidation Catalysis on Solvated Transition Metal Oxide Surfaces: From Well-Defined Models to Powder Beds (Project Heads Behrens, Malte ;  Schauermann, Swetlana )
• A08 - Probing the Dynamics of Thermal Catalysis by Vibrational Modulation Excitation Spectroscopy (Project Heads Muhler, Martin ;  Najafishirtari, Sharif )
• A09 - Electrocatalysis: Resolving Sub-Processes of Nanocatalyst Transformations and Oxidation Reactions (Project Heads Linnemann, Julia ;  Tschulik, Kristina )
• A10 - Molecular Dynamics Simulations of Oxidation Catalysis at Complex Interfaces (Project Head Behler, Jörg )
• A11 - Modulation of Liquid Phase Thermal Oxidation Catalysis using Optical Stimuli (Project Head Mei, Bastian )
• B02 - Element-Specific Electronic, Magnetic and Local Geometric Structure Effects in Mixed Oxide Catalysts (Project Head Wende, Heiko )
• B03 - Linking Charge Carrier Dynamics and Liquid Phase Oxidation Catalysis in Spinel and Perovskite Oxides (Project Heads Bacher, Gerd ;  Campen, Ph.D., Richard Kramer )
• B04 - Theoretical Understanding and Trends in Reactivity of Transition Metal Oxides: Role of Structural Patterns and Control of Electronic State (Project Head Pentcheva, Rossitza )
• B06 - Correlative and Multi-Modal Quasi In Situ and Operando Spectroscopy and Microscopy (Project Heads DeBeer, Ph.D., Serena ;  Lunkenbein, Thomas )
• B08 - Multiscale Methods for Theoretical Spectroscopy of Oxide Surfaces under Catalytic Oxidation Conditions (Project Heads Neese, Frank ;  Schmid, Rochus )
• B09 - Exploring the Role of Defects on the Active Site Evolution in Co-Based Spinels and Hydrous Oxides under OER Conditions by Correlative Microscopy (Project Heads Li, Ph.D., Tong ;  Tschulik, Kristina )
• B10 - Probing the Oxide Interface Structure under Reaction Conditions by Operando Surface X-Ray Diffraction (Project Head Magnussen, Olaf )
• C01 - Synthesis of Transition Metal Oxides with Controlled Mesostructure (Project Heads Behrens, Malte ;  Tüysüz, Harun )
• C02 - Flame Synthesis and -Modification of Perovskite Catalysts (Project Head Schulz, Christof )
• C03 - Synthesis of Spinel-Type Nanoparticles with Tailored Morphology and Molecular Metal-Oxo Cluster Model Systems (Project Head Schulz, Stephan )
• C04 - Identifying Composition-Process-Defect-Structure-Property Correlations in (La)-Co-X-Y-O Thin Film Libraries (X, Y: Fe, V, Mn, Al, Mo, Ni) (Project Heads Li, Ph.D., Tong ;  Ludwig, Alfred )
• C05 - Doped Real and Model Transition Metal Oxide Catalysts from Pulsed Laser Post-Processing (Project Head Barcikowski, Stephan )
• INF - Research data management and AI-driven knowledge discovery (Project Head Ludwig, Alfred )
• MGK - Integrated Research Training Group UnOCat (Understanding Oxidation Catalysts) (Project Heads Muhler, Martin ;  Pentcheva, Rossitza ;  Schuhmann, Wolfgang )
• S - Materials Characterization (Project Heads Hartmann, Nils ;  Schulz, Stephan ;  Tschulik, Kristina )
• Z - Central Administrative Project of CRC/TRR 247 (Project Heads Behrens, Malte ;  Tschulik, Kristina )

Completed projects

• A03 - Structure-Activity Correlations in Heterogeneous Photocatalysis (Project Head Muhler, Martin )
• B01 - Structural Characterization of Complex Oxides for Oxidation Catalysis (Project Head Winterer, Markus )
• B05 - In situ Vibrational Spectroscopy (Project Head Hasselbrink, Eckart )
• B07 - Advanced TEM and in situ X-Ray Spectroscopy (Project Head Schlögl, Robert )
• C06 - Metal‐organic frameworks as molecularly defined single‐site catalysts and precursor species for bimetallic Co/Fe materials in liquid phase oxidation reactions (Project Head Kleist, Wolfgang )

• Applicant Institution: Ruhr-Universität Bochum
• Co-Applicant Institution: Universität Duisburg-Essen
• Participating University: Christian-Albrechts-Universität zu Kiel
• Participating Institution: Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI); Max-Planck-Institut für Chemische Energiekonversion (CEC); Max-Planck-Institut für Kohlenforschung
• Spokespersons: Professor Dr. Malte Behrens, until 6/2022; Professorin Dr. Kristina Tschulik, since 7/2022