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 language | American English |
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Pages (from-to) | F13-F16 |
Journal | ECS Electrochemistry Letters |
Volume | 4 |
Issue number | 1 |
DOIs | |
State | Published - 2015 |
Bibliographical note
Publisher Copyright:© The Author(s) 2014. Published by ECS.
NREL Publication Number
- NREL/JA-2C00-62672
Keywords
- density functional theory (DFT)