Iridium‐Doped Monoclinic Zirconia as a Catalyst for the Oxygen Evolution Reaction

New acid‐stable catalysts that reduce reliance on iridium (Ir) for the oxygen evolution reaction (OER) could pave the way for efficient energy conversion and storage. Using DFT this work investigates Ir‐dopings of the monoclinic () surface as an Ir‐lean OER catalyst. It is found that these Ir‐doped surfaces are likely to segregate into their constituent oxide phases, and . The OER activity is limited due to under binding of the OER intermediates on pure and overbinding on the Ir‐doped surface, both leading to high overpotentials. Water adsorption on the surface layer stabilizes all surfaces, with a more pronounced stabilization observed for the Ir‐doped systems. This adsorption significantly impacts the activity for the nondoped surface, as leaving a surface site unoccupied creates a high energy state in the band gap, making the surface highly reactive. A similar situation is found for an Ir‐doped surface, contrasted by the formation of lower energy states.