%0 Journal Article
%A Tipp, Fabian P.
%A Fraser, Kate
%A Eslamibidgoli, Mohammad J.
%A Malek, Kourosh
%A Holdcroft, Steven
%A Eikerling, Michael H.
%T Stability Descriptors for (Benz)imidazolium-Based Anion Exchange Membranes
%J Macromolecules
%V 57
%@ 0024-9297
%C Washington, DC
%I Soc.
%M FZJ-2024-01599
%P 1734–1743
%D 2024
%X (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
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:001163310700001
%R 10.1021/acs.macromol.3c02294
%U https://juser.fz-juelich.de/record/1023016