Developing economical and efficient electrocatalysts is critical for hydrogen energy industrialization through water electrolysis. Herein, a novel dual-site synergistic NiFe/Y2O3 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 H2O dissociation and optimize the adsorption of both H* and oxygen species, achieving excellent activity and durability for hydrogen evolution reaction. As expected, NiFe/Y2O3 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.
Keywords: Ni/Fe─O─Y bonds; density functional theory simulations; heterointerface engineering; water splitting.
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