Abstract
We investigate the solvent effects of water, methanol and ethanol on the anionic (–SO3-) and acid (–SO3H) forms of the Nafion side chain using ab initio density functional calculations. The polarizable continuum model (PCM) and the explicit solvent molecule additive are used to represent the solvent. The alcohol molecule can more strongly interact with the proton of the acid form than a water molecule, indicating that the proton tends to trap the alcohol molecule.
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