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Water Uptake in an Anion Exchange Membrane Based on Polyamine: A First-Principles Study
Eleonora Tomasino1, Binayak Mukherjee1, Narges Ataollahi1
1Department of Civil, Environmental and Mechanical Engineering, University of Trento, Via Mesiano, 77, 38123 Trento, Italy.
The Journal of Physical Chemistry. B
|September 19, 2022
Summary
This study reveals how polyamine structure influences anion exchange membranes (AEMs) for alkaline fuel cells. Optimized water content enhances conductivity and reduces degradation, crucial for high-performance AEMs.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Anion exchange membranes (AEMs) are critical for alkaline fuel cells.
- Understanding polyamine structure's role in AEMs is key for performance.
- Hydration and degradation mechanisms require atomistic investigation.
Purpose of the Study:
- Investigate polyamine monomer interactions with water and hydroxide ions.
- Determine the influence of polyamine structure on AEM hydrated morphology.
- Assess impact on ionic conductivity and chemical stability.
Main Methods:
- Atomistic level study of polyamine monomers.
- Density Functional Theory (DFT) calculations.
- Analysis of binding energies, Bader charge, activation, and reaction energies.
Main Results:
- Hydroxide ions and water form clusters near ionized amine groups.
- These clusters create preferential pathways for ionic conductivity.
- Higher water content enhances conductivity and reduces alkaline degradation.
Conclusions:
- Polyamine structure significantly impacts AEM ionic conductivity and stability.
- Water content is vital for both conductivity enhancement and degradation mitigation.
- Provides a baseline for developing high-performance AEMs for fuel cells.
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