Computational Modeling of Degradation of Substituted Benzyltrimethyl Ammonium [electronic resource] : Preprint

• Ngôn ngữ: eng
• Ký hiệu phân loại: 621.38 Electronics, communications 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: 11 pp. : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 256576
• Chủ đề: 1. 30 direct energy conversion; 2. 97 mathematics and computing; 3. Alkaline membrane fuel cells; 4. Benzyltrimethyl ammonium; 5. Degradation barriers

Tóm tắt

The degradation of cations on the alkaline exchange membranes is the major challenge for alkaline membrane fuel cells. In this paper, we investigated the degradation barriers by density functional theory for substituted benzyltrimethyl ammonium (BTMA+) cations, which is one of the most commonly used cations for alkaline exchange membranes. We found that substituted cations with electron-releasing substituent groups at meta-position of the benzyl ring could result in improved degradation barriers. However, after investigating more than thirty substituted BTMA+ cations with ten different substituent groups, the largest improvement of degradation barriers is only 1.6 kcal/mol. This implies that the lifetime of alkaline membrane fuel cells could increase from a few months to a few years by using substituted BTMA+ cations, an encouraging but still limited improvement for real-world applications.