Computational Discovery of Optimal Dopants for Nickel Iron Oxyhydroxide to Enhance OER Activity and Saline Water Compatibility
Hyeonjung Jung, JiHyeon Song, Yechan Lee, Han Sol Jung, Kyung‐Jong Noh, Hyeonae Im, Yujin Lee, Tae Yong Kim, Okkyun Seo, Takeshi Watanabe, L. S. R. Kumara, Daiju Matsumura, Sangmin Park, Jeong Woo Han
Abstract
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/cm 2 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.