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<p>Cu-based nanomaterials have demonstrated great potential as efficient and economic catalysts for oxygen evolution reaction (OER), yet an ideal model catalyst with definitive composition and well-defined structure is still lacking for understanding the structure–performance relationship at atomical level. Herein, we report the synthesis, structure analysis, and OER catalytic properties of a novel atomically precise Cu nanocluster of [Cu<sub>6</sub>(C≡CR)<sub>4</sub>(dppe)<sub>3</sub>] (R = Fe(C<sub>5</sub>H<sub>5</sub>)<sub>2</sub>, abbreviated as Cu<sub>6</sub>NC). Cu<sub>6</sub>NC possesses a unique metal core configuration and metal–ligand binding motifs. Interestingly, Cu<sub>6</sub>NC has superior OER performance to pure phosphine ligand-protected Cu<sub>18</sub> nanocluster (Cu<sub>18</sub>NC in short, same Cu amount) and Cu nanoparticle (CuNP) with larger size, manifested by the lower overpotential at 10&#xa0;mA·cm<sup>−2</sup>, smaller Tafel slope, and reduced charge transfer resistance. Cu<sub>6</sub>NC also demonstrated excellent long-term stability for prolonged operation. Density functional theory (DFT) calculations further confirm that the alkynyl ligand plays a critical role in promoting the catalytic performance, and Cu<sub>6</sub>NC has a lower energy barrier in the rate-determining step of the OER process. This study not only highlights the unique advantages of employing ultrasmall Cu nanoclusters for OER, but also can shed light on designing ligand-functionalized metal nanoclusters for electrochemical energy conversion and beyond.</p> Graphical abstract <p></p>

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Atomically precise Cu6 nanoclusters for oxygen evolution catalysis: a combined experimental and theoretical study

  • 期刊论文

  • 发表日期：

    2025年1月16日

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  • Meng-Yao Chen,
  • Long-Yun Shen,
  • Lu-Bing Qin,
  • Francesco Ciucci,
  • Zheng-Hua Tang

摘要

Cu-based nanomaterials have demonstrated great potential as efficient and economic catalysts for oxygen evolution reaction (OER), yet an ideal model catalyst with definitive composition and well-defined structure is still lacking for understanding the structure–performance relationship at atomical level. Herein, we report the synthesis, structure analysis, and OER catalytic properties of a novel atomically precise Cu nanocluster of [Cu6(C≡CR)4(dppe)3] (R = Fe(C5H5)2, abbreviated as Cu6NC). Cu6NC possesses a unique metal core configuration and metal–ligand binding motifs. Interestingly, Cu6NC has superior OER performance to pure phosphine ligand-protected Cu18 nanocluster (Cu18NC in short, same Cu amount) and Cu nanoparticle (CuNP) with larger size, manifested by the lower overpotential at 10 mA·cm−2, smaller Tafel slope, and reduced charge transfer resistance. Cu6NC also demonstrated excellent long-term stability for prolonged operation. Density functional theory (DFT) calculations further confirm that the alkynyl ligand plays a critical role in promoting the catalytic performance, and Cu6NC has a lower energy barrier in the rate-determining step of the OER process. This study not only highlights the unique advantages of employing ultrasmall Cu nanoclusters for OER, but also can shed light on designing ligand-functionalized metal nanoclusters for electrochemical energy conversion and beyond.

Graphical abstract