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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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In Situ Photoelectrochemical Chelation Programs Defect-Resilient Coordination Microenvironments for Enhanced Water

Yulong Huang1, Dongniu Wang2, Tianyun Liu1

  • 1School of Physical Science and Technology, Jiangsu Key Laboratory of Frontier Material Physics and Devices, Suzhou Key Laboratory of Intelligent Photoelectric Perception, Jiangsu Key Laboratory of Advanced Negative Carbon Technologies, Center For Energy Conversion Materials & Physics (CECMP), Soochow University, Suzhou, P. R. China.

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Summary
This summary is machine-generated.

This study introduces a novel photoelectrochemical method to manage defects in ZnIn2S4, enhancing oxygen evolution reaction (OER) efficiency. The technique dynamically engineers active sites, boosting performance for energy conversion applications.

Keywords:
ZnIn2S4defectsphotoelectrochemicalwater splitting

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Catalysis

Background:

  • Deep-level defects in semiconductors hinder catalytic reactions like the oxygen evolution reaction (OER) by acting as recombination centers.
  • Existing passivation methods are often static and fail during operation, limiting sustained catalytic activity.

Purpose of the Study:

  • To develop a dynamic strategy for defect management and active site construction in ZnIn2S4 for improved OER performance.
  • To address the limitations of static passivation layers by creating a photoelectrochemically-driven microenvironment.

Main Methods:

  • Utilized a photoelectrochemically-driven microenvironment strategy to manipulate the coordination shell of surface Zn on ZnIn2S4.
  • Employed in situ photoelectrochemical chelation with hydroxyethylidene diphosphonic acid to form Zn-O-P motifs.
  • Applied Density Functional Theory (DFT) to investigate the mechanism of defect conversion and OER kinetics.

Main Results:

  • The Zn-O-P motifs converted deep traps to shallow states, accelerating charge transfer and suppressing recombination.
  • DFT calculations indicated lowered OER overpotential and a shift in the rate-determining step.
  • The optimized photoanode achieved a photocurrent density of 5.38 mA cm⁻² at 1.23 VRHE, outperforming previous ZnIn2S4-based devices.

Conclusions:

  • The developed strategy unifies in situ defect management and active site construction via a single chemical pathway.
  • This work establishes a modular and generalizable route for dynamic defect engineering and active site reconfiguration.
  • The findings advance defect-tolerant innovations in energy conversion and storage.