Journal Article

FZJ-2024-01599

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Stability Descriptors for (Benz)imidazolium-Based Anion Exchange Membranes

Tipp, F. P.FZJ* ; Fraser, K. ; Eslamibidgoli, M. J.FZJ* ; Malek, K.FZJ* ; Holdcroft, S. ; Eikerling, M. H. (Corresponding author)FZJ*

2024
Soc. Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.macromol.3c02294  doi:10.34734/FZJ-2024-01599

Abstract: (Benz)imidazolium-based polymers are a promising class of anion exchange membrane materials for alkaline fuel cells and electrolyzers. This study focuses on the alkaline stability of (benz)imidazolium-based compounds by exploring the relationship between molecular structure and degradation rate. A correlation analysis, using ab initio quantum chemical calculations, reveals suitable stability descriptors for three types of compounds, namely, benzimidazoliums, penta-substituted imidazoliums, and bis-arylimidazoliums. The strongest correlation is found between the Gibbs free energy change of the C-2 hydroxide attack step and the experimental stability. Notably, the activation energy and Gibbs free energy change of the hydroxide attack on C-2 display a high correlation. Identifying computationally efficient descriptors is a crucial prerequisite for the screening and inverse molecular design of imidazolium-based compounds with high alkaline stability

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Contributing Institute(s):

1. IEK-13 (IEK-13)

Research Program(s):

1. 1215 - Simulations, Theory, Optics, and Analytics (STOA) (POF4-121) (POF4-121)

Appears in the scientific report 2024

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Database coverage:
; ; ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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