Modification of the Intermediate Binding Energies on Ni/Ni3N Heterostructure for Enhanced Alkaline Hydrogen Oxidation Reaction

Abstract Developing highly efficient and stable non‐precious metal‐based electrocatalysts for alkaline hydrogen oxidation reaction (HOR) is essential for the commercialization of alkaline exchange membrane fuel cells but remains a big challenge. Here, a simple strategy for constructing the Ni/Ni 3 N heterostructure electrocatalyst with remarkable catalytic performance toward HOR under alkaline electrolyte is reported. Density functional theory calculations and experimental results reveal that the inter‐regulated d‐band center of interfacial Ni and Ni 3 N derived from electron transfer from Ni to Ni 3 N across the interface can lead to the weakened hydrogen binding energy of Ni and strengthened hydroxyl binding energy of Ni 3 N, which, together with the decreased formation energy of water species, contributes to the outstanding HOR performance.