Computational Modeling of Degradation of Substituted Benzyltrimethyl Ammonium: Preprint
The degradation of cations on the alkaline exchange membranes is the major challenge for alkaline membrane fuel cells. In this paper, we investigated the degradation barriers by density functional theory for substituted benzyltrimethyl ammonium (BTMA+) cations, which is one of the most commonly used cations for alkaline exchange membranes. We found that substituted cations with electron-releasing 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 is only 1.6 kcal/mol. This implies that the lifetime of alkaline membrane fuel cells could increase from a few months to a few years by using substituted BTMA+ cations, an encouraging but still limited improvement for real-world applications.
- Publication Date:
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- DOE Contract Number:
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- Resource Relation:
- Conference: To be presented at the 226th Meeting of the Electrochemical Society, 5-10 October 2014, Cancun, Mexico
- Research Org:
- National Renewable Energy Laboratory (NREL), Golden, CO.
- Sponsoring Org:
- USDOE Office of Science
- Country of Publication:
- United States
- 30 DIRECT ENERGY CONVERSION; 97 MATHEMATICS AND COMPUTING ALKALINE MEMBRANE FUEL CELLS; DEGRADATION BARRIERS; BENZYLTRIMETHYL AMMONIUM
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