B09N

Project B09N investigates how iron oxide nanoclusters influence the electronic structure, active-site geometry, and reactivity of FeN₄ catalysts in the oxygen reduction reaction. We combine density functional theory with machine-learning interatomic potentials to capture electronic effects and dynamic intermolecular interactions. A diagnostic workflow with experimental benchmarking ensures high predictivity. The resulting theoretical insights aid the interpretation of experimental findings by providing an atomistic understanding of structure–property relationships.