Computational Modeling of Degradation of Substituted Benzyltrimethyl Ammonium

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The stability of cations used in the alkaline exchange membranes has been a major challenge for alkaline membrane fuel cells. In this paper, the degradation barriers were investigated by density functional theory for substituted benzyltrimethyl ammonium (BTMA+) cations. BTMA+ is one of the most commonly used cations for alkaline exchange membranes. It was found that substituted cations with electron-donating substituent groups at meta-position of the benzyl ring could result in improved degradation barriers. However, after investigating more than thirty substituted BTMA+ cations with ten different substituent groups, the largest improvement of degradation barriers calculated was only 1.6 kcal/mol. While this may be a meaningful increase in stability for some applications, it suggests that only a modest improvement in stability is possible through substitution of BTMA+.

Original languageAmerican English
Pages (from-to)1211-1219
Number of pages9
JournalECS Transactions
Issue number3
StatePublished - 2014
Event14th Polymer Electrolyte Fuel Cell Symposium, PEFC 2014 - 226th ECS Meeting - Cancun, Mexico
Duration: 5 Oct 20149 Oct 2014

Bibliographical note

See NREL/CP-2C00-62309 for preprint

NREL Publication Number

  • NREL/JA-2C00-63926


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