Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with H radicals in fuel cells: addition–elimination bond-breaking reactions in a model molecule
| Autor: | Alice Piatkowski, Malcolm N. Spicer, Kimberly D. Utterbeck, Jonathan E. Stevens |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Radical 02 engineering and technology Polymer 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Membrane chemistry Chemical engineering Peek Water environment Molecule Reactivity (chemistry) Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Theoretical Chemistry Accounts. 137 |
| ISSN: | 1432-2234 1432-881X |
| DOI: | 10.1007/s00214-018-2281-5 |
| Popis: | Polymer electrolyte membrane fuel cells are expected to continue to play a role in the development of alternative energy sources. Sulfonated polyether (ether) ketone, or sulfonated PEEK (sPEEK), membranes are one possible candidate for fuel cell membranes. In this work, the reactivity of the sPEEK polymer molecule with H radicals is studied by M062X hybrid density functional calculations. The energetics of relevant reaction paths were computed in both gas phase and a water environment as modeled by polarized continuum model calculations. Results suggest a simple degradation process in which the addition of H radicals to aromatic rings within the polymer is followed by bond-breaking processes within the polymer chain. |
| Databáze: | OpenAIRE |
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