Electrostatic Potential of Functional Cations as a Predictor of Hydroxide Diffusion Pathways in Nanoconfined Environments of Anion Exchange Membranes.
J Phys Chem Lett
; 15(2): 408-415, 2024 Jan 18.
Article
en En
| MEDLINE
| ID: mdl-38179916
ABSTRACT
Nanoconfined anion exchange membranes (AEMs) play a vital role in emerging electrochemical technologies. The ability to control dominant hydroxide diffusion pathways is an important goal in the design of nanoconfined AEMs. Such control can shorten hydroxide transport pathways between electrodes, reduce transport resistance, and enhance device performance. In this work, we propose an electrostatic potential (ESP) approach to explore the effect of the polymer electrolyte cation spacing on hydroxide diffusion pathways from a molecular perspective. By exploring cation ESP energy surfaces and validating outcomes through prior ab initio molecular dynamics simulations of nanoconfined AEMs, we find that we can achieve control over preferred hydroxide diffusion pathways by adjusting the cation spacing. The results presented in this work provide a unique and straightforward approach to predict preferential hydroxide diffusion pathways, enabling efficient design of highly conductive nanoconfined AEM materials for electrochemical technologies.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Phys Chem Lett
Año:
2024
Tipo del documento:
Article
País de afiliación:
Estados Unidos