Pourbaix Machine Learning Framework Identifies Acidic Water Oxidation Catalysts Exhibiting Suppressed Ruthenium Dissolution

The demand for green hydrogen has raised concerns over the availability of iridium used in oxygen evolution reaction catalysts. We identify catalysts with the aid of a machine learning-aided computational pipeline trained on more than 36,000 mixed metal oxides. The pipeline accurately predicts Pourbaix decomposition energy (G_pbx) from unrelaxed structures with a mean absolute error of 77 meV per atom, enabling us to screen 2070 new metallic …