Polymer electrolyte hydrogen-oxygen fuel cells (PEFC) are of interest because of their chemical and thermal stability in portable devices and possible automotive applications. Within the hydrogen-oxygen cell, a PEFC membrane separates the anode and cathode of the fuel cell, while providing proton transfer from the cathode to the anode. Sulfonated poly-ether ether ketone (sPEEK) is one material proposed for use as a membrane. This work analyzes the addition reaction of a hydrogen atom radical with an sPEEK model molecule (sPEEK1). These reactions are computationally analyzed in the gas phase and as solvated in water. Multiple conformers for the reaction of Hydrogen with deprotonated sPEEK1 are studied. Carbon-oxgyen and carbon-sulfur bonds within sPEEK become very weak after addition, and barriers to bond breaking are extremely low. The different conformers had little energy difference between them, and further the largest difference in barrier to bond breaking between conformers was 2.0 kcal/mol. Thus, further computational analysis can be continued without regard to which conformer is used. Also, it was found that solvating causes the hydrogen addition reaction to become less endothermic and more exergonic which impacts stability.

Reactions of deprotonated sPEEK fuel cell membrane model conformers with H radicals

2019 Spring National Meeting

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