Theoretical insights into layered IrO2 for the oxygen evolution reaction

Abstract

Here we present the density functional theory-based exploration of layered IrO₂ polymorphs for the oxygen evolution reaction, as well as a data-driven geometric descriptor for catalytic activity. The layer edges are identified as promising active site motifs with not only low theoretical overpotential but also intriguing structural flexibility and to break the universal energetic scaling through torsional distortion.