ArticleNature communications2024
Identifying key intermediates for the oxygen evolution reaction on hematite using ab-initio molecular dynamics.
Article in Nature communications, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Artificial photosynthetic reduction of nitrogen to ammonia at room temperature using natural seawater.Nature chemistry · 2026Article
- Oxygen Evolution Reaction Catalysts for Acidic-Media COAdvanced materials (Deerfield Beach, Fla.) · 2026Review
- Recent Advances in the Design and Structure-Activity Relationships of Oxygen Evolution Catalysts for Alkaline Water Electrolysis.Molecules (Basel, Switzerland) · 2025Review
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Authors and funding
7 authors.
Funding
Abstract
Hematite is a well-known catalyst for the oxygen evolution reaction on photoanodes in photoelectrochemical water-splitting cells. However, the knowledge of hematite-water interfaces and water oxidation mechanisms is still lacking, which limits improvements in photoelectrochemical water-splitting performance. Herein, we use the Fe-terminated hematite (0001) surface as a model and propose a comprehensive mechanism for the oxygen evolution reaction on both non-solvated and solvated surfaces. Key reaction intermediates are identified through ab initio molecular dynamics simulations at the density functional theory level with a Hubbard U correction. Several notable intermediates are proposed, and the effects of water solvent on these intermediates and the overall reaction mechanisms are suggested. The proposed mechanisms align well with experimental observations under photoelectrochemical water oxidation conditions. Additionally, we highlight the potential role of O
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Registered trials
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