Estefanía Germán (UVa) — Investigation of fullerene supported single-atom-catalysts (SAC) and single-cluster-catalysts (SCC) for the water splitting reaction to produce green hydrogen

investigation-of-fullerene-supported-single-atom-catalysts-and-single-cluster-catalysts-for-the-water-splitting-reaction-to-produce-green-hydrogen

Estefanía Germán (UVa) — Investigation of fullerene supported single-atom-catalysts (SAC) and single-cluster-catalysts (SCC) for the water splitting reaction to produce green hydrogen

/ Thu, 03/27/2025 - 10:00
💡 A new success story about green hydrogen production 💡

📋 "Investigation of fullerene supported single-atom-catalysts (SAC) and single-cluster-catalysts (SCC) for the water splitting reaction to produce green hydrogen" led by Estefanía Germán from the Nanostructure Physics Group, Universidad de Valladolid

CO2-free hydrogen generation through water splitting is feasible when using renewable energy sources. However, the process is energetically demanding and requires catalysts to reduce the activation barrier, making the development of mass-producible catalysts using earth-abundant and cheap metals a key milestone to achieve.

The team performed DFT calculations to investigate a novel family of catalysts: single-atom (SAC) and single-cluster (SCC) catalysts. They used the quantum-ESPRESSO package to optimize structures of fullerenes and transition metal clusters (Pt, Ru, Fe, Co, Ni) adsorbed on fullerene surfaces.

🖥️ Thanks to RES supercomputer MareNostrum5GPP, they could study water adsorption and water splitting reactions catalyzed by these complexes. The team calculated a large number of possible pathways for each specific catalytic system by means of a heavy Nudge Elastic Band (NEB) calculation, which is computationally demanding and requires HPC solutions.

The results of the simulations showed that energy barriers vary significantly depending on the type and size of the transition metals supported on fullerenes, providing crucial insights for the design of efficient SACs and SCCs.

📸 The image illustrates a scheme of the water splitting reaction on an Iron-Fullerene Single Atom Catalyst, showcasing the innovative approach to producing green hydrogen using earth-abundant metal catalysts.