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Updated: May 17, 2025

Fabrication of Three-Dimensional Graphene-Based Polyhedrons via Origami-Like Self-Folding

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Published on: September 23, 2018

Protons Accumulate at the Graphene-Water Interface.

Xavier R Advincula^1,2,3, Kara D Fong^1,3, Angelos Michaelides^1,3

¹Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.

|April 28, 2025

Summary

This summary is machine-generated.

Protons accumulate at the graphene-water interface, with hydronium ions in the first water layer. Hydroxide ions show a dual distribution, impacting surface properties and reactivity.

Keywords:

2D Materials graphene machine learning potentials molecular simulations nanoconfinement protonic defects

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Area of Science:

Physical Chemistry
Surface Science
Computational Materials Science

Background:

Water autoionization creates hydroxide and hydronium ions, influencing interfacial properties.
Proton affinity to the air-water interface is known, but behavior at graphene-water interfaces is unclear.

Purpose of the Study:

To investigate the behavior of hydroxide and hydronium ions at the graphene-water interface.
To understand the impact of ion distribution on interfacial properties and reactivity.

Main Methods:

Utilizing machine learning-based simulations with first-principles accuracy.
Analyzing the electronic structure to understand charge rearrangement and polarization effects.

Main Results:

Protons (hydronium ions) accumulate at the graphene-water interface, primarily in the first water layer.
Hydroxide ions exhibit a bimodal distribution, appearing both near and further from the surface.
Local polarization effects and counterintuitive charge rearrangement were observed at the interface.

Conclusions:

Proton accumulation at the graphene-water interface challenges existing experimental interpretations.
Findings have significant implications for ion conductivity, interfacial reactivity, and proton-mediated processes.