(465i) Exploring Possible Active Sites for IrOx/SrIrO3, a Highly Active Oxygen Evolution Catalyst
Herein, we use Density Functional Theory calculations to propose an explanation of the exceptional observed OER activity. We find the nominally prepared SrIrO3 perovskite to be thermodynamically unstable relative to aqueous Sr2+ and propose possible Sr-deficient overlayer structures that may form with electrochemical testing. Through a combination of lattice matching and ab initio molecular dynamics, we arrive at anatase IrO2 and IrO3Â overlayers that possess active sites at the peak of the theoretical activity volcano.
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