Anandhan Ayyappan Saj, Sampath Prabhakaran, Mohsin Rasool, Kousik Bhunia, Dongho Lee, Hyunseok Ko, Tukaram D. Dongale, Muthukumar Perumalsamy, Arul Saravanan Raaju Sundhar, Do Hwan Kim, Sang Jae Kim
Abstract Green hydrogen production through seawater electrolysis is a promising strategy, although challenges such as sluggish oxygen evolution reaction (OER) kinetics and chlorine (Cl − ) corrosion hinder its practical applicability. A novel fluorine (F)-doped cobalt (Co) and iron (Fe) layered metal hydroxide (F-CoFe LMH-8) is developed as a robust bifunctional catalyst achieving 81.23 and 265.5 mV at 10 mA cm −2 for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. Theoretical and experimental studies demonstrate that the F-doping modulates the electronic structure, effectively tuning Fe sites toward a high-spin configuration that optimizes binding energies and induces a chlorophobic effect that repel corrosive (Cl − ) ions. Notably, the F-CoFe LMH-8( +|| −) bifunctional catalyst integrated anion exchange membrane water electrolyzer (AEMWE) exhibited outstanding performance for continuous H 2 production, achieves a current density of 1.2 A cm −2 in 1 M KOH, 1.02 A cm −2 in 1 M KOH + 0.5 M NaCl, and 1 A cm −2 in 1 M KOH in seawater at 2.3 V. Furthermore, a long short-term memory-based machine learning model was employed to forecast and predict the stability of F-CoFe LMH-8. This approach provides a comprehensive pathway for heuristic design of durable, chlorophobic, and advanced electrocatalyst for seawater-based AEMWE and large-scale hydrogen production.