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Single-atom catalysis (SAC) research faces a gap between complex experiments and simplified models. This review highlights surface science studies using well-defined single-crystal supports to bridge this gap for accurate catalyst active site determination.

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Area of Science:

  • Materials Science
  • Surface Science
  • Catalysis

Background:

  • Single-atom catalysis (SAC) has advanced significantly, yet a disconnect persists between experimental realities and theoretical modeling.
  • Real-world catalysts use powder supports with complex structures, hindering precise identification of active sites.
  • Computational models often simplify supports, potentially omitting critical factors influencing catalytic activity.

Purpose of the Study:

  • To review the surface-science literature relevant to single-atom catalysis.
  • To focus on experimental studies using well-defined single-crystal supports for unambiguous active site determination.
  • To explore the potential for expanding these studies to other relevant support materials.

Main Methods:

  • Review of experimental surface-science literature focusing on single-atom catalysis.
  • Emphasis on studies utilizing precisely defined single-crystalline supports prepared in ultrahigh-vacuum (UHV) environments.
  • Analysis of techniques like scanning probe microscopy and spectroscopy for site determination.

Main Results:

  • Identified key experimental studies on supports like TiO2, Fe2O3, Fe3O4, CeO2, and MgO where metal atom sites are unambiguously determined.
  • Highlighted the limited number of studies demonstrating stable metal atoms on low-index surfaces of common supports.
  • Discussed the challenges in determining active SAC site structures due to support complexity.

Conclusions:

  • Experimental modeling using well-defined single-crystal supports is crucial for bridging the gap between theory and experiment in SAC.
  • Further research is needed to expand studies to a wider range of relevant support materials.
  • This approach offers a pathway to more accurately understand and design single-atom catalysts.