Investigation of the Electrocatalytic Activity of CuRu Alloy and Its Mechanism for Hydrogen Evolution Reaction

Abstract Non‐precious metal alloys are expected to replace noble‐metal Pt catalysts for electro‐catalysts hydrogen evolution reaction (HER) to solve both energy crisis and environmental problems. CuRu binary alloy has been designed theoretically, whose electronic properties were investigated to illustrate its electrical conductivity and stability. The d ‐band center was close to the Fermi level in electronic structure, indicating its potential catalytic activity. The CuRu alloy was prepared by a facile liquid phase reduction method, which owned its catalytic activity with a low over potential of 86.7 mV to reach a current density of 10 mA cm −2 in 0.1 M KOH solution, with a corresponding small Tafel slope of 40 mV ⋅ dec −1 . The adsorption site of H on CuRu (101) surface, adsorption capacity, HER mechanism and reaction kinetics were investigated by first‐principles calculations based on density functional theory (DFT) to reveal highly efficient and fast kinetic reaction of CuRu alloy.