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Updated: Aug 6, 2026
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Chemical Ordering Command Dynamic Reconstruction for Enhanced Water Oxidation
Yiyuan Yang1,2,3, Chengkai Jin4, Zhe Jia1
1School of Materials Science and Engineering, Southeast University, Nanjing, China.
Angewandte Chemie (International Ed. in English)
|July 23, 2026
Summary
Chemical ordering in electrocatalysts precisely controls surface reconstruction, enhancing both activity and stability. This breakthrough design minimizes metal leaching and enables durable, high-performance catalysis for demanding applications.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Electrocatalyst performance hinges on dynamic surface reconstruction.
- Reconstruction kinetics often create a trade-off between catalyst activity and stability.
Purpose of the Study:
- To demonstrate how chemical ordering dictates alloy surface evolution under operating conditions.
- To establish chemical ordering as a design principle for self-adaptive electrocatalysts.
Main Methods:
- Investigated the role of chemical ordering (long-range atomic site occupancy) in alloy surfaces.
- Analyzed surface reconstruction trajectories during anodic dealloying.
- Evaluated catalyst performance metrics including overpotential, current density, and long-term stability.
Main Results:
- Ordered alloy lattices facilitated controlled pre-oxidation, generating high-valence sites.
- A synergistic adsorbate evolution mechanism (AEM)/lattice oxygen mechanism (LOM) dual pathway was triggered.
- Reduced elemental leaching by 97.2% and formed a homogeneous active reconstruction layer.
- Achieved low overpotential (335 mV at 1 A cm⁻²) and exceptional stability (>1000 h).
- Demonstrated industrial viability (3 A cm⁻² at 1.50 V in 6 M KOH at 353 K).
Conclusions:
- Chemical ordering acts as a structural template, governing catalyst reconstruction.
- This approach harmonizes extreme activity with industrial-grade durability.
- Chemical ordering is a predictive parameter for designing advanced electrocatalysts.
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