- 著者
- Ryo Tsuchitani Hiroshi Nakanishi Hideaki Kasai
- 出版者
- 公益社団法人 日本表面科学会
- 雑誌
- e-Journal of Surface Science and Nanotechnology (ISSN:13480391)
- 巻号頁・発行日
- vol.11, pp.138-141, 2013-12-28 (Released:2013-12-28)
- 参考文献数
- 31
- 被引用文献数
- 2 6
Based on density functional theory, we report an initial degradation reaction before a ring-opening reaction which is a traditional degradation reaction in imidazolium-based anion exchange membranes (AEMs) and has been reported by several experimental groups. In the present work, a 1-ethyl-3-(4-vinylbenzyl) imidazolium (EVIm) monomer is focused as a part of imidazolium-based AEMs. Firstly, a hydroxide anion is put to the EVIm monomer and the geometry is optimized. Secondly, the minimum reaction path along the ring-opening reaction is calculated and it is concluded that the EVIm monomer is resistant to the ring-opening reaction because of the high energy barrier. Further, when the hydroxide anion is put near the EVIm monomer, the C-H bond at the C2 position of imidazole ring is elongated. As the result, the feasibility of a dehydrogenation reaction where the hydrogen bonding to the C2 position desorbs is suggested. Finally, in order to compare the energy barrier to that of the ring-opening reaction, the minimum reaction path along the dehydrogenation reaction is calculated. From these analyses, we propose that the dehydrogenation reaction precedes the ring-opening reaction and it is also much more dominant rather than the ring-opening reaction in the EVIm monomer. [DOI: 10.1380/ejssnt.2013.138]