Computational Modeling of Degradation of Substituted Benzyltrimethyl Ammonium: Preprint

Research output: Contribution to conferencePaper


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-releasingsubstituent 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 byusing substituted BTMA+ cations, an encouraging but still limited improvement for real-world applications.
Original languageAmerican English
Number of pages11
StatePublished - 2014
Event226th Meeting of the Electrochemical Society - Cancun, Mexico
Duration: 5 Oct 201410 Oct 2014


Conference226th Meeting of the Electrochemical Society
CityCancun, Mexico

NREL Publication Number

  • NREL/CP-2C00-62309


  • alkaline membrane fuel cells
  • benzyl trimethyl ammonium
  • degradation barriers


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