Sustainable catalytic hydrogenation with ultimate noble metal efficiency – A knowledge-based approach

• Applicant: Professor Dr. Jörg Libuda
• Subject Area: Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: since 2026
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 573335797

This project focuses on the rational design of sustainable catalysts with ultra-high noble metal efficiency for selective hydrogenation. It aims to simultaneously address three key sustainability objectives: (1) the development of improved catalysts for future chemical production based on renewable hydrogen; (2) the minimized use of noble metals through novel stabilization strategies; and (3) the replacement of critical materials with more sustainable alternatives. Specifically, the project targets the selective hydrogenation of α,β-unsaturated aldehydes to unsaturated alcohols—an enduring challenge in catalysis. We propose a catalytic system based on bifunctional manganese oxide materials with ultra-low noble metal loading. This innovative approach not only reduces noble metal consumption but also replaces critical supports such as cobalt oxide with environmentally benign manganese oxides. Our goal is to translate functionality concepts to more sustainable materials and to advance their performance beyond the current state-of-the-art. In particular, we aim to harness the cooperative interaction between two key catalytic functions: atomically dispersed noble metal atoms for the selective activation of hydrocarbons, and ultrasmall noble metal aggregates for efficient hydrogen activation. The expected synergy between these functions is anticipated to enhance selectivity beyond existing limitations. The project will tackle this challenge from a fundamental perspective by integrating model catalysis, surface science, and advanced modeling and simulation. It is organized into three work packages: First, we will investigate the structural and electronic properties of atomically dispersed noble metal atoms and aggregates on manganese oxide supports. Second, we will study the reaction behavior of hydrocarbon oxygenates and hydrogen activation, with a particular focus on coupling these functions. Third, we will examine catalyst stability under near-ambient pressure conditions. A core strength of the project lies in the close collaboration among partners with complementary expertise in advanced surface science, model catalysis, and computational modeling. Atomically defined model catalysts will be characterized using cutting-edge techniques including synchrotron radiation photoelectron spectroscopy, near-ambient pressure X-ray photoelectron spectroscopy, scanning tunneling/atomic force microscopy, and polarization modulation infrared reflection absorption spectroscopy. These experimental efforts will be closely integrated with simulations using density functional theory (including ab initio thermodynamics), molecular dynamics, and machine learning to unravel structural and mechanistic insights under realistic conditions. Through this synergistic approach, the project aims to deliver fundamental understanding that will guide the design of bifunctional, manganese-based catalysts for sustainable hydrogenation processes.

• DFG Programme: Research Grants
• International Connection: Singapore
• Partner Organisation: Agency for Science, Technology and Research (A*STAR)
• Cooperation Partner: Professor Dr. Sergey Kozlov