Hydroxide Degradation Pathways for Substituted Benzyltrimethyl Ammonium: A DFT Study

Journal Article · Sat Nov 01 00:00:00 EDT 2014 · ECS Electrochemistry Letters

DOI:https://doi.org/10.1149/2.0041501eel· OSTI ID:1166667

Long, Hai ^[1]; Pivovar, Bryan S. ^[1]

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1. National Renewable Energy Lab. (NREL), Golden, CO (United States)

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.

• Research Organization: National Renewable Energy Lab. (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• Grant/Contract Number: AC36-08-GO28308
• OSTI ID: 1166667
• Report Number(s): NREL/JA-2C00-62672; MainId:23317; UUID:e1ac7055-612a-e411-b769-d89d67132a6d; MainAdminID:11793
• Journal Information: ECS Electrochemistry Letters, Vol. 4, Issue 1; ISSN 2162-8726
• Publisher: Electrochemical Society
• Country of Publication: United States
• Language: English

Related Subjects

30 DIRECT ENERGY CONVERSION
77 NANOSCIENCE AND NANOTECHNOLOGY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
density functional theory (DFT)