Hydroxide Degradation Pathways for Substituted Benzyltrimethyl Ammonium: A DFT Study: A DFT study

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Abstract

The stability of cations used in the alkaline exchange membranes has been a major challenge. In this paper, degradation energy barriers were investigated by density functional theory for substituted benzyltrimethyl ammonium (BTMA+) cations. It was found that electron-donating substituent groups at meta-position(s) of the benzyl ring could result in increased degradation barriers. However, after investigating more than thirty substituted BTMA+ cations, the largest improvement in degradation barrier found was only 6.7 kJ/mol. This suggests a modest (8×) improvement in stability for this type of approach may be possible, but for anything greater other approaches will need to be pursued.

Original languageAmerican English
Pages (from-to)F13-F16
JournalECS Electrochemistry Letters
Volume4
Issue number1
DOIs
StatePublished - 2015

Bibliographical note

Publisher Copyright:
© The Author(s) 2014. Published by ECS.

NREL Publication Number

  • NREL/JA-2C00-62672

Keywords

  • density functional theory (DFT)

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