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Proton Transport on Graphamine: A Deep-Learning Potential Study.

Lakshmi Y Ananthabhotla¹, Siddarth K Achar², J Karl Johnson¹

¹Department of Chemical & Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces

|December 4, 2025

Summary

This summary is machine-generated.

Graphamine, an aminated graphane, shows promise for anhydrous proton conduction in fuel cells. This novel material offers a low diffusion barrier, potentially overcoming hydration limitations in current proton exchange membranes.

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Area of Science:

Materials Science
Electrochemistry
Computational Chemistry

Background:

Proton-exchange membrane fuel cells (PEMFCs) rely on efficient proton conduction.
Conventional membranes like Nafion require specific hydration levels, limiting performance.
Developing materials for anhydrous proton conduction is crucial for advancing fuel cell technology.

Purpose of the Study:

To investigate the potential of graphamine for anhydrous proton conduction.
To characterize proton diffusion and conductivity in graphamine using atomistic simulations.
To evaluate graphamine as a next-generation material for PEMFCs.

Main Methods:

Atomistic simulations were employed to model proton conduction in graphamine.
A deep-learning framework was developed for accurate and efficient characterization of graphamine.
Proton diffusion coefficients, activation energy barriers, and conductivity were calculated.

Main Results:

Graphamine exhibits anhydrous proton conduction with a very low diffusion barrier (63 meV).
Estimated proton conductivity of graphamine is 1322 mS/cm at 300 K.
Proton transport occurs via Grotthuss chains facilitated by amine groups and a hydrogen-bonding network.

Conclusions:

Graphamine demonstrates superior anhydrous proton conduction capabilities compared to existing materials.
The intrinsic properties of graphamine, including its hydrogen-bonding network, enable fast proton transport.
Graphamine represents a promising material for overcoming hydration challenges in fuel cells.