Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5148107 | International Journal of Hydrogen Energy | 2017 | 12 Pages |
Abstract
Density functional theory (DFT) calculations are applied to the study of proton transport in maleimide and its homologues, succinimide and phthalimide. The calculations reproduce correctly their structural characteristics and reveal the hydrogen bonding and proton hopping properties. Specifically, the calculations show that the potential barrier for proton transfer between two maleimide molecules is about 30.60 kcal molâ1 mediated by one or two water molecules with correction of solvation effect by water, and will decrease to about 13.22 kcal molâ1 if ethylphosphonic acid molecule is used as mediator with correction of solvation effect by phosphoric acid. In addition, the calculations also show that succinimide and phthalimide possess similar characteristics compared to maleimide. Finally, it is concluded that maleimide and its homologues are building block candidates for the design of high-temperature proton exchange membranes.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Xuejiao Li, Liuming Yan, Baohua Yue,