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Abstract Transition‐metal alloys are currently drawing increasing attention as promising electrocatalysts for the alkaline hydrogen evolution reaction (HER). However, traditional density‐functional‐theory‐derived d ‐band theory fails to describe the hydrogen adsorption energy (Δ G H ) on hollow sites. Herein, by studying the Δ G H for a series of Ni−M (M=Ti, V, Cr, Mn, Fe, Co, Cu, Zn, Mo, W) bimetallic alloys, an improved d ‐band center was provided and a potential NiCu electrocatalyst with a near‐optimal Δ G H was discovered. Moreover, oxygen atoms were introduced into Ni−M (O−NiM) to balance the adsorption/desorption of hydroxyl species. The tailored electrocatalytic sites for water dissociation can synergistically accelerate the multi‐step alkaline HER. The prepared O−NiCu shows the optimum HER activity with a low overpotential of 23 mV at 10 mA cm −2 . This work not only broadens the applicability of d ‐band theory, but also provides crucial understanding for designing efficient HER electrocatalysts.
Wang et al. (Wed,) studied this question.