articleAngewandte Chemie International EditionApr 20, 2022Closed access

Manipulating the Water Dissociation Electrocatalytic Sites of Bimetallic Nickel‐Based Alloys for Highly Efficient Alkaline Hydrogen Evolution

JWJinsong WangSXSisi XinYXYao XiaoZZZhengfu ZhangZLZhimin Li

Kunming University of Science and Technology · Wenzhou University · +2 more institutions

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Abstract

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…

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Topics & keywords

Topics
Keywords
  • Overpotential
  • Bimetallic strip
  • Electrocatalyst
  • Dissociation (chemistry)
  • Nickel
  • Density functional theory
  • Oxygen evolution
  • Water splitting
UN Sustainable Development Goals
  • Clean water and sanitation
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