Key role of subsurface doping in optimizing active sites of IrO2 for the oxygen evolution reaction.

The oxygen evolution reaction (OER) over a family of metal-doped rutile IrO2 catalysts is theoretically investigated by controlling the species and position of doped elements. The subsurface substitution doping is demonstrated to efficiently regulate the eg-filling of surface iridium sites and lower the adsorption strength of oxygen intermediates, improving the catalytic activity for the OER. Finally, based on screening, subsurface Cu- and Li-doped IrO2 models stand near the top of the volcano plot and display high levels of structural stability toward acidic OER.