Hydroxide Degradation Pathways for Substituted Benzyltrimethyl Ammonium [electronic resource] : A DFT Study

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.8 Machine engineering
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2014
• Mô tả vật lý: Size: 226 KB : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 255943
• Chủ đề: 1. 30 direct energy conversion; 2. 37 inorganic, organic, physical and analytical chemistry; 3. 77 nanoscience and nanotechnology; 4. Density functional theory (dft)

Tóm tắt

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.