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Modeling the hydration and proton transport in solid electrolytes based on phenolsulfonic acids

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dc.contributor.author Zyubina T. S.;
dc.contributor.author Pisareva A. V.;
dc.contributor.author Dobrovolsky Yu. A.;
dc.date.accessioned 2012-07-02T14:02:35Z
dc.date.available 2012-07-02T14:02:35Z
dc.date.issued 2012-07-02
dc.identifier.uri http://dspace.enu.kz/handle/data/1505
dc.description.abstract Geometrical and energetic characteristics of crystal hydrates of individual aromatic sulfonic acids and their complexes with poly(vinyl alcohol) as well as the paths for the proton transport in them are calculated in the framework of the density functional theory (version B3LYP) employing the 6-31G** basis set. The energy of attachment of water to ortho -substituted aromatic sulfonic acids is demonstrated to diminish from 74.4 to 54.8 kJ mol –1 in the following series of substituents: –OH, –F, − CH 3 , –H, –Cl, and –COOH. For the dimers that comprise individual phenolsulfonic acids, the energy of attachment of one water molecule to the SO 3 H group is estimated to be equal to 92–105 kJ mol –1 . In the dimers comprising individual phenolsulfonic acids, the specific energy of intermolecular bonds (bond energy per monomer molecule) is found to be equal to 49.3 and 58.5 kJ mol –1 for, respectively, phenol-2,4-disulfo and phenol-2-sulfo acids. During the formation of polymer membranes based on poly(vinyl alcohol) and phenolsulfonic acids, it is energetically favorable that at least one water molecule should remain in the vicinity of the SO 3 H fragment. According to the calculations, the proton migration along the SO 3 H group in anhydrous environment is hampered by a barrier of 125–132 kJ mol –1 . In the presence of water, the proton conductivity is of a relay character, with an activation barrier equal to 21 − 33 kJ mol –1 . The latter value is close to experimental data (17–25 kJ mol –1 ). en_US
dc.language.iso en en_US
dc.title Modeling the hydration and proton transport in solid electrolytes based on phenolsulfonic acids en_US

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