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<p>The reactions of oxygen (O<sub>2</sub>) and water (H<sub>2</sub>O) molecules with metal surfaces are critical to heterogeneous catalysis, corrosion, and electrochemical energy conversion. However, disentangling their individual roles remains challenging because both pathways yield the same dissociation product, atomic oxygen (O), and share the hydroxyl (OH) intermediate, thereby obscuring the molecular origin of metal oxidation. In this study, we combine in-situ transmission electron microscopy techniques and ReaxFF reactive force field molecular dynamics (MD) simulations to elucidate the promotional role of H<sub>2</sub>O in copper (Cu) surface oxidation. Our results reveal that the structurally disordered Cu/CuO<sub>x</sub> interface preferentially adsorbs OH derived from H<sub>2</sub>O dissociation. The resulting strong Cu-OH interaction causes dynamic disorder in the topmost Cu layer while enriching electron density in the sublayer. This coupled structural and electronic modulation lowers the resistance for oxygen incorporation, promoting deeper lattice penetration, accelerating oxidation, and enhancing Cu atomic mobility. In contrast, oxidation under pure O<sub>2</sub> produces a comparatively ordered interface that suppresses sustained oxygen ingress, rendering further oxidation kinetically less favorable. These findings identify OH-mediated interfacial dynamics as a key driver of water-assisted metal oxidation and provide mechanistic guidance for controlling oxidation processes in catalytic and corrosion-resistant materials.</p>

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Copper-hydroxyl interactions drive water-promoted copper surface oxidation and mobility

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年3月24日

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  • Shuang Li,
  • Zhongliang Cao,
  • Haolong Chang,
  • Wei Zheng,
  • Guoao Luo,
  • Lifeng Zhang,
  • Weiwei Zhang,
  • Langli Luo,
  • Xing Chen

摘要

The reactions of oxygen (O2) and water (H2O) molecules with metal surfaces are critical to heterogeneous catalysis, corrosion, and electrochemical energy conversion. However, disentangling their individual roles remains challenging because both pathways yield the same dissociation product, atomic oxygen (O), and share the hydroxyl (OH) intermediate, thereby obscuring the molecular origin of metal oxidation. In this study, we combine in-situ transmission electron microscopy techniques and ReaxFF reactive force field molecular dynamics (MD) simulations to elucidate the promotional role of H2O in copper (Cu) surface oxidation. Our results reveal that the structurally disordered Cu/CuOx interface preferentially adsorbs OH derived from H2O dissociation. The resulting strong Cu-OH interaction causes dynamic disorder in the topmost Cu layer while enriching electron density in the sublayer. This coupled structural and electronic modulation lowers the resistance for oxygen incorporation, promoting deeper lattice penetration, accelerating oxidation, and enhancing Cu atomic mobility. In contrast, oxidation under pure O2 produces a comparatively ordered interface that suppresses sustained oxygen ingress, rendering further oxidation kinetically less favorable. These findings identify OH-mediated interfacial dynamics as a key driver of water-assisted metal oxidation and provide mechanistic guidance for controlling oxidation processes in catalytic and corrosion-resistant materials.