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

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. Findings show 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.
Authors:
 [1] ;  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
OSTI Identifier:
1166667
Report Number(s):
NREL/JA-2C00-62672
Journal ID: ISSN 2162-8726
Grant/Contract Number:
AC36-08-GO28308
Type:
Accepted Manuscript
Journal Name:
ECS Electrochemistry Letters
Additional Journal Information:
Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2162-8726
Publisher:
Electrochemical Society
Research Org:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
30 DIRECT ENERGY CONVERSION; 77 NANOSCIENCE AND NANOTECHNOLOGY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Chemical and Material Sciences; density functional theory (DFT)