1 research outputs found
Computational Discovery of Optimal Dopants for Nickel Iron Oxyhydroxide to Enhance OER Activity and Saline Water Compatibility
A strategic approach has been proposed
for designing robust, high-performing
oxygen evolution reaction (OER) catalysts tailored for saline water
splitting. By employing a density functional theory (DFT)-based computational
screening process, a set of promising dopants were identified from
a range of 26 3d to 5d transition metals, with the aim of enhancing
the activity and saline water resilience of the catalysts. The screening
methodology was 3-fold, encompassing evaluations of OER energetics,
chlorine evolution reaction (ClER) energetics, and chloride-corrosion
energetics. The screening led to the selection of Sc as a promising
dopant, which substantially elevated the performance of the NiFeOOH
catalysts. This improvement was validated by an 87 mV decrease in
OER overpotential at 100 mA/cm2 and a 100 h stability test
under 1 M KOH + 0.5 M NaCl conditions. This study contributes to the
understanding of the alkaline ClER and chloride-corrosion mechanisms,
providing insights into catalyst behavior under saline conditions