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Updated: May 8, 2026
08:57
Scalable Syntheses of Graphene Oxide and Reduced Graphene Oxide using Cascade Design Oxidation and Highly Basic Reduction Reactions
Published on: July 3, 2025
An ab initio study of oxygen on strained graphene
1The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, I-34151 Trieste, Italy.
Summary
Straining graphene enhances its chemical properties, particularly its interaction with oxygen. This strain makes atomic oxygen bond more strongly and alters oxygen
Area of Science:
- Materials Science
- Surface Chemistry
- Computational Chemistry
Background:
- Graphene possesses unique electronic and chemical properties.
- Mechanical strain can significantly alter material characteristics.
Purpose of the Study:
- Investigate how lattice strain affects graphene's chemical properties.
- Determine the impact of strain on oxygen interactions with graphene.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Simulated uniform expansion of graphene unit cells to introduce strain.
Main Results:
- Strain enhances the bonding strength between atomic oxygen and graphene.
- Strain increases the diffusion energy barrier for oxygen on graphene.
- Strain reduces the activation energy for oxygen migration through graphene.
- Strain shifts molecular oxygen dissociation reactions from endothermic to exothermic.
Conclusions:
- Lattice strain fundamentally modifies graphene's chemical reactivity towards oxygen.
- Strain-induced stability changes are crucial for understanding graphene-oxygen interactions.
- These findings have implications for graphene-based applications involving oxygen exposure.
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