Funding from Research Ireland
Cp-HERo
Hydrogen, a clean and renewable fuel, holds significant promise for reducing our dependence on fossil fuels and addressing the global energy crisis. However, current methods for producing hydrogen are often inefficient and rely on expensive or scarce materials like platinum, which limits their scalability and widespread commercial use as a primary energy source. This research focuses on developing new catalysts—materials that accelerate chemical reactions—to make hydrogen production more efficient and cost-effective. Specifically, the work investigates a class of catalysts based on transition metals, featuring cyclopentadienyl (Cp) ligands. These ligands coordinate to the metals and help facilitate the reaction. Traditionally, Cp ligands were thought to be passive supporters or "innocent" bystanders in catalysis. However, recent evidence suggests they might play an active role in chemical reactions, a concept known as "ligand non-innocence." In particular, Cp ligands in transition metal complexes could significantly enhance the efficiency of hydrogen production. This project will use advanced computational methods to study these types of catalysts in detail. By simulating how different metal-ligand combinations behave during hydrogen production, the study will identify the most promising candidates. These catalyst candidates will then be tested experimentally to ensure that the theoretical predictions align with real-world performance. The goal of this research is to uncover fundamental insights into how ligand and metal interactions influence catalytic performance. This understanding could lead to the development of more efficient catalysts for hydrogen production, inspired by the highly efficient metal-based catalysts found in biological systems, like hemoglobin. In the long term, it may enable the design of catalysts that are not only highly effective but also based on abundant, inexpensive materials—bringing us closer to cleaner, more sustainable energy solutions.
(GOI postdoctoral fellows announced March 2026: New investment in early-career researchers to deliver societal and economic impact | Research Ireland)