Molecular Orbital Study of Thermodynamics of Reactions of OH with sPEEK polymer

Baker, James, and Jonathan Stevens

A problem facing Polymer Electrolyte Membrane Fuel Cells is the degradation of their membranes. This work provides density functional computations of the resilience of Sulfonated polyether (ether) ketone, or sulfonated PEEK (sPEEK) membrane’s resilience when an OH (hydroxyl) radical attaches to the polymer. Thermodynamics of reactions for addition of OH to the polymer and for following bond breaking reactions is presented. Addition of OH radicals to the polymer destabilizes C-C and C-S bonds within the polymer