Fig. 1: Theoretical analysis of the OER for 2D IrO2(101) monolayer.

a Crystal structure illustration of the (110), (200), and (101) facets of the rutile-phase IrO2. The Gibbs free energy profiles of OER process on different facets at the applied potentials of 1.23 V via the b AEM and c LOM pathways, respectively. The AEM reaction pathways over the d (110), e (200) and f (101) facets, respectively. The Ir, O, and H atoms are represented with the blue, red, and pink circles, respectively.