The Interfacial Ni/Fe─O─Y Bonds Contribute to High‐Efficiency Water Splitting

Abstract Developing economical and efficient electrocatalysts is critical for hydrogen energy industrialization through water electrolysis. Herein, a novel dual‐site synergistic NiFe/Y ₂ O ₃ hybrid with abundant interfacial Ni/Fe─O─Y bonds is designed by density functional theory (DFT) simulations. In situ Raman spectra combined with DFT calculations reveal that the interfacial Ni/Fe─O─Y units greatly promote H ₂ O dissociation and optimize the adsorption of both H* and oxygen species, achieving excellent activity and durability for hydrogen evolution reaction. As expected, NiFe/Y ₂ O ₃ exhibits a low overpotential of 27 mV at 10 mA cm ⁻² and robust stability of over 200 h at 1000 mA cm ⁻² , and also outstanding water splitting performance with a low cell voltage of 1.64 V at 100 mA cm ⁻² , showing significant potential for real‐world applications.