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Issue 31, 2010
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Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

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Abstract

Proton dissociation and transfer were examined with ab initio molecular dynamics (AIMD) simulations of carbon nanotubes (CNT) functionalized with perfluorosulfonic acid (–CF2SO3H) groups with 1–3 H2O/SO3H. The CNT systems were constructed both with and without fluorine atoms covalently bound to the walls to elucidate the effects of the presence of a strongly hydrophobic environment, the fluorine, on proton dissociation, hydration, and stabilization. The simulations revealed that the dissociated proton was preferentially stabilized as a hydrated hydronium cation (i.e., Eigen like) in the fluorinated CNTs but as a Zundel (H5O2+) cation in the nonfluorinated CNTs. This feature is attributed to the fluorine atoms forming hydrogen bonds with the water molecules coordinated to the central hydronium ion.

Graphical abstract: Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

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Publication details

The article was received on 05 Apr 2010, accepted on 03 Jun 2010 and first published on 16 Jun 2010


Article type: Communication
DOI: 10.1039/C0CP00130A
Phys. Chem. Chem. Phys., 2010,12, 8728-8732

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    Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

    B. F. Habenicht, S. J. Paddison and M. E. Tuckerman, Phys. Chem. Chem. Phys., 2010, 12, 8728
    DOI: 10.1039/C0CP00130A

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