Structural and dynamic insights into molecularly-modified catalysts by combining solid-state NMR spectroscopy with computer simulations

• Applicants: Dr. Alexis Bordet; Professorin Maria Fyta, Ph.D.; Professor Dr. Thomas Wiegand
• Subject Area: Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry ; Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 564834393

The permanent evolution of catalytic technologies is of crucial importance to cope with the rise of alternative renewable energy sources and chemical feedstocks. Indeed, catalysts are essential to control the activation and formation of chemical bonds, for example for the conversion of renewable carbon sources (e.g. CO2 and biomass-derived substrates and intermediates) to value-added chemicals. Thus, extensive efforts in science and technology are currently dedicated to the development of multifunctional catalytic systems possessing improved properties. In this context, the development of catalytic systems composed of metal nanoparticles (NPs) on molecularly-modified surfaces (MMSs) have attracted tremendous attention in the field of materials chemistry in recent years, especially for applications in catalysis where it opened a conceptually new strategy for the design of multifunctional catalysts (NPs@MMSs) with tailor-made reactivity. While the interest of NPs@MMS materials as multifunctional catalysts for synthesis applications is clear, significant efforts are still required to fully unlock their potential. Although the importance of intimate contact between the NPs and the modifier has been demonstrated, the fundamental understanding of the molecular interactions between the different catalyst components and their implications in catalysis currently remains largely elusive. Obviously, this is of crucial importance for the rational development of NPs@MMS catalysts. In that vein, we plan to combine synthetic tools and analytical characterization using solidstate NMR spectroscopy with computer simulations using the example of supported-ionic liquid phases to address the following research questions: • How are the individual components arranged on NPs@MMS materials? • What interactions exist between these components? • How do spatial arrangement, dynamics and interactions relate to catalytic performance? • Can elucidated structure-activity relationships be used to rationally design better catalysts?

• DFG Programme: Research Grants