Theory‐Guided Design of Surface‐Enhanced Ni–Mn Diatomic Site Catalysts for Efficient Seawater Electrolysis via the Degradation of High Ionization Potential Organic Pollutants

In response to energy shortages and hard-to-degrade chemical pollution, especially high ionization potential (IP) organic pollutants, this study developed a novel photoelectrocatalyst, Ni-Mn@OBN, for degrading IP pollutants in seawater and generating hydrogen. Incorporating Ni-Mn dual atoms into an O-doped boron nitride (OBN) framework, Ni-Mn@OBN, shows excellent stability and HER performance. Density functional theory (DFT) analysis revealed its low Gibbs free energy change (ΔG_H* = 0.03 eV) for HER, outperforming Pt (111). Achieving an ultralow overpotential of 43.8 mV at 500 mA cm⁻² under AM 1.5G, simulated light surpasses commercial Pt/C catalysts. High IP pollutants enhance hydrogen evolution rates, indicating a synergistic effect. Theoretical calculations elucidated the interplay between seawater electrolytes and high IP values on the photoelectrocatalytic performance. Ni-Mn@OBN demonstrated excellent stability and a solar-to-hydrogen (STH) efficiency of 3.72%, offering a sustainable solution for marine pollution control and clean energy production.