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Versatile electrification of two-dimensional nanomaterials in water
Benoît Grosjean1, Marie-Laure Bocquet2, Rodolphe Vuilleumier3
1PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 24 Rue Lhomond, 75005, Paris, France.
Nature Communications
|April 12, 2019
Summary
Graphene and hexagonal boron nitride (h-BN) nanomaterials exhibit distinct water and ion transport behaviors. Hydroxide adsorption causes surface charging via different mechanisms, impacting ionic conductivity.
Area of Science:
- Nanofluidics and Surface Science
- Materials Science and Engineering
Background:
- Graphene and hexagonal boron nitride (h-BN) are key nanomaterials for nanofluidics.
- Experimental studies show contrasting electrification of water/graphene and water/h-BN interfaces.
- Understanding ion transport mechanisms at these interfaces is crucial.
Purpose of the Study:
- To investigate the mechanisms of hydroxide (OH-) ion adsorption and transport near graphene and h-BN surfaces.
- To elucidate the origins of the observed contrasting interfacial electrification.
- To develop a model explaining ionic surface conductivity.
Main Methods:
- Ab initio molecular dynamics simulations were employed to calculate free energies.
- Simulations focused on hydroxide ions in water interacting with graphene and h-BN layers.
- An analytic transport model was developed based on simulation findings.
Main Results:
- Both graphene and h-BN surfaces become charged due to hydroxide adsorption.
- Hydroxide exhibits weak physisorption on graphene and strong chemisorption on h-BN.
- Fast lateral dynamics and interfacial mobility of hydroxide were observed on graphene.
Conclusions:
- Distinct adsorption mechanisms on graphene and h-BN explain the observed interfacial electrification.
- The rapid ion dynamics on graphene contribute to significant ionic surface conductivity.
- The developed transport model quantitatively reproduces experimental data.
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