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Updated: Jan 13, 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
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A Thermodynamic-Kinetic Rethinking of Lattice Oxygen Mechanisms in Water Oxidation
Hao Yang1, Yawen Liu2, Ke Fan3
1Leiden Institute of Chemistry, Leiden University, Leiden, Zuid-Holland, The Netherlands.
Small (Weinheim an Der Bergstrasse, Germany)
|January 8, 2026
Summary
The lattice oxygen mechanism (LOM) in water oxidation is debated. This perspective critically examines LOM identification methods and thermodynamic/kinetic analyses, highlighting pitfalls for accurate mechanistic understanding.
Area of Science:
- Catalysis
- Surface Chemistry
- Electrochemistry
Background:
- Heterogeneous water oxidation mechanisms, including adsorbate evolution mechanism (AEM), lattice oxygen mechanism (LOM), and oxygen coupling mechanism (OCM), are crucial for O─O bond formation.
- LOM has gained attention for catalyst design, but its role and impact on catalytic activity/stability remain controversial.
Purpose of the Study:
- To critically assess characterization techniques used for identifying the LOM in heterogeneous water oxidation.
- To present a comprehensive thermodynamic and kinetic analysis of the LOM.
- To reveal conceptual pitfalls in mechanistic assignments for water oxidation.
Main Methods:
- Review of commonly employed characterization techniques for LOM identification.
- Thermodynamic and kinetic analysis of the LOM.
- Critical evaluation of potential misinterpretations in mechanistic studies.
Main Results:
- Commonly used characterization techniques for LOM identification may lead to misinterpretations.
- Thermodynamic and kinetic analyses reveal conceptual pitfalls in assigning the LOM.
- Current understanding of LOM's role in oxygen evolution is insufficient.
Conclusions:
- A precise understanding of the lattice oxygen oxidation pathway is essential.
- Elucidating the exact role of lattice oxygen is critical for advancing heterogeneous water oxidation.
- Further research is needed to resolve mechanistic ambiguities in water oxidation catalysis.
Keywords:
adsorbate evolution mechanismlattice oxygen mechanismproton‐coupled electron transferwater oxidationMore Related Videos
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