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Single-Atom Intercalation-Driven Topological Ferroelectric Metal for High-Performance Hydrogen Evolution Reaction.

Rongxuan Lu1, Jian Zhang2,3, Jialin Gong4

  • 1School of Chemical Engineering, University of New South Wales, Sydney, New South Wales, Australia.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|May 19, 2026
PubMed
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This summary is machine-generated.

Single-atom intercalation transforms nonpolar semiconductors into multifunctional catalysts. This method couples ferroelectricity, topological metals, and electrocatalysis for efficient, electrically controllable hydrogen production.

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Catalysis

Background:

  • Intercalation engineering modifies layered materials for novel functionalities.
  • Achieving multifunctional catalysts with switchable polarization and topological properties is a significant challenge.

Purpose of the Study:

  • To explore single-atom intercalation for creating multifunctional catalysts.
  • To combine ferroelectricity, topological electronic structures, and enhanced catalytic activity in a single material.

Main Methods:

  • Theoretical investigation of inserting isolated Cu atoms into monolayer AB3 (A = Bi, Sb, As; B = Cl, Br, I).
  • Analysis of electronic band structures and identification of topological features (Weyl points).
  • Evaluation of hydrogen evolution reaction (HER) activity and the effect of ferroelectric polarization.
Keywords:
HERferroelectric Weyl metalsingle‐atom intercalation

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Main Results:

  • Monolayer AB3 with intercalated Cu atoms become ferroelectric (FE) metallic systems with switchable polarization.
  • Intercalation induces Weyl points near the Fermi level, creating topological metallic states.
  • Cu intercalation significantly enhances HER activity by reducing hydrogen adsorption free energy.
  • Switchable FE polarization effectively modulates HER performance.

Conclusions:

  • Single-atom intercalation is a viable strategy to couple ferroelectricity, topological metals, and electrocatalysis.
  • This approach yields multifunctional catalysts with tunable properties.
  • Electrically controllable topological FE catalysts offer a promising pathway for sustainable hydrogen production.