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The performance of anion exchange membrane fuel cells (AEMFCs) employing Pt or PtRu electrocatalyst and ionomers with different polyaromatic backbones is correlated with the density functional theory (DFT)-calculated adsorption energies of the ionomer fragments on the metal surfaces. The performance of the AEMFCs tested in this work significantly changes depending on the backbone structure of polyaromatic ionomer or the type of the catalyst used at the anode. For the same anode catalyst, the performance decreases in the order poly(fluorene) > poly(p-biphenyl alkylene) > poly(terphenyl alkylene)s, which is in excellent agreement with the decrease in the DFT-calculated interaction energies between the catalyst surface and the corresponding ionomer fragment. Namely, DFT-calculated adsorption energies decrease in the order: p-terphenyl ≥ m-terphenyl > biphenyl > diphenyl ether > benzene ≥ o …