Surface stability of perovskite oxides under OER operating conditions: a first principles approach

Abstract

The activity–stability conundrum has long been the Achilles’ heel in the design of catalysts, in particular, for electrochemical reactions such as water splitting. Here, we use ab initio thermodynamics to delineate the surface stoichiometry of a group of perovskite oxides with different activities towards the oxygen evolution reaction (OER), in order to get a measure of their stability under OER operating conditions. In particular, we compare the surface stability of SrIrO₃, SrRuO₃ and SrTiO₃, establishing atomistic insights into the stability and dissolution of these oxide surfaces.