Theoretical and experimental study of the effects of cobalt and nickel doping within IrO2 on the acidic oxygen evolution reaction

• The study evaluated Ni- and Co-doping within IrO 2 on the oxygen evolution reaction. Multiple reaction pathways characterized using Density Functional Theory. Ni Co dopants alter thermodynamics kinetics of steps. Theory experiments show lower activation energy. rate determining step was from theory experiments. effect doping structure (OER) studied integrated (DFT) calculations that metal dopant influences distribution electronic charge affects aspects OER when compared with undoped . Using DFT, multiple different were for O-O bond formation, analysis supports associative mechanism to be most likely pathway. Calculations showed energies Co-doped , in agreement experimental energy activity. From experiments, shows significantly improved stability Ni-doping. Evaluation rate-determining (rds) apparent differences indicate additional factors need considered enable correlation between experiment regarding rds.