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Surface defects in atom-precise copper nanoclusters and their different catalytic efficiencies.

Xin Ge1, Ruihang Chen1, Hongwen Deng2

  • 1College of Materials Science and Engineering, Huaqiao University, Xiamen, 361021, China. Cunfa.SUN@hqu.edu.cn.

Nanoscale
|October 29, 2025
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Summary

Surface defects in nanoclusters significantly impact catalytic activity. A specific defect in Cu13H10 nanoclusters enables efficient phenylacetylene semi-hydrogenation, unlike similar defects in Cu20S nanoclusters.

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Area of Science:

  • Nanomaterials Science
  • Catalysis
  • Surface Chemistry

Background:

  • Uniform nanostructures are often synthesized using inherent nanomaterial defects.
  • Understanding atomic-level defect influence on catalytic activity is challenging.

Purpose of the Study:

  • To investigate the role of surface-vacancy defects in the catalytic activity of two distinct nanoclusters: Cu20S and Cu13H10.
  • To elucidate the atomic-level mechanisms governing their differing catalytic efficiencies.

Main Methods:

  • Synthesis and characterization of Cu20S and Cu13H10 nanoclusters.
  • Evaluation of catalytic efficiency in phenylacetylene semi-hydrogenation.
  • Nuclear Magnetic Resonance (NMR) spectroscopy.
  • Density Functional Theory (DFT) calculations.

Main Results:

  • Both nanoclusters possess face-centered cubic (fcc) metal cores with a defect exposing a Cu(111) plane.
  • Cu13H10 exhibited remarkable efficiency in phenylacetylene semi-hydrogenation, while Cu20S did not.
  • NMR and DFT studies identified the defect in Cu13H10 as the active site, involving hydride migration.
  • DFT revealed that copper migration in Cu20S leads to an inefficient defect.

Conclusions:

  • Atomic-level distinctions in surface defects, specifically hydride vs. copper migration, dictate catalytic activity.
  • The study highlights the potential for rational design of nanocluster catalysts by controlling defect chemistry.
  • This work advances the understanding of surface defect chemistry in nanoclusters for catalysis applications.