FSE-FVR2025 AI-driven active-site engineering of bi-functional ternary metal (hydro) oxide amorphous catalysts

This project aims to unlock the performance of bi-functional ternary metal (hydro) oxide amorphous catalysts for water splitting via AI-driven active-site engineering. The cost-effective production of green hydrogen and oxygen from renewable sources through electrochemical water splitting plays a crucial role in achieving climate goals and reducing emissions. Non-noble transition metal (hydro) oxides have emerged as promising catalysts for the oxygen evolution reaction (OER) due to their favourable combination of affordability and high performance. Nevertheless, unravelling the intricate interplay between atomic compositions, magnetic properties, adsorption characteristics, and electronic structures in multi-metallic catalysts continues to pose a significant challenge. The potential for achieving bi-functional catalysis, where a catalyst can simultaneously facilitate both the OER and the hydrogen evolution reaction (HER), remains a relatively uncharted territory in research and exploration.