A general but still unknown characteristic of active oxygen evolution electrocatalysts

Abstract

The unsatisfactory electrocatalysis of the oxygen evolution reaction (OER) is a major hurdle for the sustainable production of hydrogen using water electrolyzers. Besides, most state-of-the-art catalysts are based on expensive and scant elements such as Ru and Ir. Hence, it is paramount to establish the features of active OER catalysts to make well-informed searches. Here, an affordable statistical analysis exposes a general yet unnoticed characteristic of active materials for the OER: they frequently have three out of four electrochemical steps with free energies above 1.23 eV. For such catalysts, the first three steps (abbreviated as: H2O → *OH, *OH → *O, *O → *OOH) are statistically prone to be over 1.23 eV, and the second step is often potential limiting. Finally, “electrochemical symmetry”, a recently introduced concept, is shown to be a simple and convenient criterion for the in silico design of enhanced OER catalysts, as materials with three steps over 1.23 eV tend to be highly symmetric.