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Quantum chemical modeling of the structure and proton conductivity of mesitylenesulfonic acid dihydrate 2,4,6-Me3C6H2SO3 −·H5O2 +

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Abstract

The process of water adsorption on the surface of a 2,4,6-Me3C6H2SO3 −·H5O2 + crystal was simulated in terms of the density functional theory using the generalized gradient approximation (DFT/PBE) and taking into account periodic boundary conditions. The most energetically favorable clusters are those, which contain two water molecules per SO3H group, whereas the superstoichiometric water molecule is adsorbed on the crystal surface with the adsorption energy of 0.3–0.6 eV. The barriers for the proton conductivity are 0.2–0.3 eV.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation

    T. S. Zyubina, L. V. Shmygleva, R. V. Pisarev, A. S. Zyubin, A. V. Pisareva & Yu. A. Dobrovolsky

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  1. T. S. Zyubina
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  2. L. V. Shmygleva
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  3. R. V. Pisarev
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  4. A. S. Zyubin
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  5. A. V. Pisareva
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  6. Yu. A. Dobrovolsky
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Correspondence to T. S. Zyubina.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1765–1773, August, 2014.

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Zyubina, T.S., Shmygleva, L.V., Pisarev, R.V. et al. Quantum chemical modeling of the structure and proton conductivity of mesitylenesulfonic acid dihydrate 2,4,6-Me3C6H2SO3 −·H5O2 + . Russ Chem Bull 63, 1765–1773 (2014). https://doi.org/10.1007/s11172-014-0665-9

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  • DOI: https://doi.org/10.1007/s11172-014-0665-9

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