The H2SACs project explores advanced catalysts for green hydrogen production through Density Functional Theory (DFT) simulations. Three material classes are investigated: single-atom catalysts (SACs) supported on nitrogen-doped graphene, layered double hydroxides (LDHs), and MXenes. SACs maximize atomic efficiency and catalytic activity, while their laminar supports enhance accessibility and surface area. Nitrogen-doped graphene provides stable, conductive anchoring sites; LDHs contribute surface hydroxyl groups acting as hydrogen reservoirs; and MXenes offer metallic bonding flexibility and nanostructured architectures. DFT calculations will generate a library of transition-metal catalysts, enabling detailed evaluation of their performance in hydrogen evolution (HER) and oxygen evolution (OER) reactions. Microkinetic modeling will identify rate-limiting steps and operational dependencies, guiding the design of efficient next-generation catalysts. Supported by the Iberian Center for Research in Energy Storage (CIIAE), theoretical insights will be validated experimentally, bridging computational predictions with laboratory and pilot-scale testing.
