Metal

Catalysis

Engineering

Electrochemistry

Metallurgy

Materials science

Density functional theory

Fuel cells

Atomic physics

Inorganic chemistry

Chemical engineering

Electrocatalyst

Physical chemistry

Hydrogen

Physics

Organic chemistry

Computational chemistry

Binding energy

Hydrogen fuel

Heterojunction

Chemistry

Electrode

Nickel

Electrolyte

Optoelectronics

Alkaline fuel cell

Advanced Functional Materials

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.

Modification of the Intermediate Binding Energies on Ni/Ni<sub>3</sub>N Heterostructure for Enhanced Alkaline Hydrogen Oxidation Reaction

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

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