TY  - JOUR
AU  - Tipp, Fabian P.
AU  - Fraser, Kate
AU  - Eslamibidgoli, Mohammad J.
AU  - Malek, Kourosh
AU  - Holdcroft, Steven
AU  - Eikerling, Michael H.
TI  - Stability Descriptors for (Benz)imidazolium-Based Anion Exchange Membranes
JO  - Macromolecules
VL  - 57
SN  - 0024-9297
CY  - Washington, DC
PB  - Soc.
M1  - FZJ-2024-01599
SP  - 1734–1743
PY  - 2024
AB  - (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
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:001163310700001
DO  - DOI:10.1021/acs.macromol.3c02294
UR  - https://juser.fz-juelich.de/record/1023016
ER  -