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001023016 1001_ $$0P:(DE-Juel1)188822$$aTipp, Fabian P.$$b0
001023016 245__ $$aStability Descriptors for (Benz)imidazolium-Based Anion Exchange Membranes
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001023016 520__ $$a(Benz)imidazolium-based polymers are a promising class of anion exchange membrane materials for alkaline fuel cells and electrolyzers. This study focuses on the alkaline stability of (benz)imidazolium-based compounds by exploring the relationship between molecular structure and degradation rate. A correlation analysis, using ab initio quantum chemical calculations, reveals suitable stability descriptors for three types of compounds, namely, benzimidazoliums, penta-substituted imidazoliums, and bis-arylimidazoliums. The strongest correlation is found between the Gibbs free energy change of the C-2 hydroxide attack step and the experimental stability. Notably, the activation energy and Gibbs free energy change of the hydroxide attack on C-2 display a high correlation. Identifying computationally efficient descriptors is a crucial prerequisite for the screening and inverse molecular design of imidazolium-based compounds with high alkaline stability
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001023016 7001_ $$aFraser, Kate$$b1
001023016 7001_ $$0P:(DE-Juel1)181059$$aEslamibidgoli, Mohammad J.$$b2$$ufzj
001023016 7001_ $$0P:(DE-Juel1)181057$$aMalek, Kourosh$$b3
001023016 7001_ $$00000-0002-1653-1047$$aHoldcroft, Steven$$b4
001023016 7001_ $$0P:(DE-Juel1)178034$$aEikerling, Michael H.$$b5$$eCorresponding author
001023016 773__ $$0PERI:(DE-600)1491942-4$$a10.1021/acs.macromol.3c02294$$gp. acs.macromol.3c02294$$p1734–1743$$tMacromolecules$$v57$$x0024-9297$$y2024
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