Figure 3 : Density functional theory calculation for the OER mechanism.

From: A tailored double perovskite nanofiber catalyst enables ultrafast oxygen evolution

Figure 3

(a) Schematic of a four-step OER mechanism on perovskite oxide catalyst in the alkaline electrolyte. (b) The computed Gibbs free energy changes for the whole system for the OER at η=0 V/298.15 K on a PrBaCo2O5+δ (PBC)/PrBa0.5Sr0.5Co1.5Fe0.5O5+δ (PBSCF) surface; the B-site in PBC (Co) and PBSCF (Co/Fe) is treated as the catalytically active centres, all adsorbates are bonded to these redox centres; insets are atomic structures of PBC slabs with adsorbates. In all schematics, each deep blue ball is Co or Fe, fluorescent yellow ball is Pr, green ball is Ba or Sr, red ball is O and light pink ball is H.