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Single-Atom Modulated Biocatalytic Selectivity on WSe2 Clusters.

Ruoli Zhao1, Lingxia Li2,3, Yuxing Yan2

  • 1Department of Physics and Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Sciences, Tianjin University, Tianjin 300350, China.

ACS Applied Materials & Interfaces
|June 22, 2025
PubMed
Summary
This summary is machine-generated.

Single-atom doping of tungsten diselenide (WSe2) clusters with copper, ruthenium, and zinc enhances their catalytic selectivity. This engineering modulates oxidation-reduction balance, creating novel catalysts for various applications.

Keywords:
WSe2 clustersbiocatalysiscatalytic selectivityelectron transfersingle-atom modulation

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Catalysis

Background:

  • Two-dimensional tungsten diselenide (WSe2) exhibits unique electronic properties and catalytic activity.
  • The substrate catalytic selectivity of WSe2 remains underexplored.
  • Single-atom doping is a promising strategy for tuning material properties.

Purpose of the Study:

  • To design and investigate ultrasmall M-WSe2 clusters (M = Cu, Ru, Zn) using single-atom doping.
  • To explore the catalytic selectivity and activity of these engineered WSe2 clusters.
  • To understand the mechanism behind the observed catalytic selectivity.

Main Methods:

  • Synthesis of ultrasmall M-WSe2 clusters via single-atom doping.
  • Characterization of catalytic activities, including antioxidant, catalase-like (CAT-like), peroxidase-like (POD-like), and NADH oxidase-like (NOX-like) activities.
  • Density functional theory (DFT) calculations to elucidate the electronic origins of catalytic selectivity.
  • In vitro cell experiments to assess the modulation of oxidation-reduction balance.

Main Results:

  • Cu-WSe2 and Zn-WSe2 clusters demonstrated a 7.2-fold enhancement in antioxidant activity compared to pure WSe2.
  • Ru-WSe2 and Cu-WSe2 exhibited enhanced CAT-like activities (5.6- and 2.5-fold, respectively).
  • Ru-WSe2 showed significant POD-like activity with a lower Km value (0.43 mM) than natural horseradish peroxidase (HRP).
  • Pure WSe2 clusters displayed NOX-like activity, catalyzing NAD+ regeneration.
  • DFT calculations revealed that differential electron transfer and d-band center modulation govern catalytic selectivity.

Conclusions:

  • Single-atom doping of WSe2 clusters effectively engineers their catalytic selectivity and activity.
  • The M-WSe2 clusters exhibit diverse catalytic functions, including antioxidant, CAT-like, POD-like, and NOX-like activities.
  • This study provides insights into the mechanism of catalytic selectivity and demonstrates the potential of single-atom engineering for modulating oxidation-reduction balance in biological systems.