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

Bradley F. Habenicht, Stephen J. Paddison, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

Proton dissociation and transfer were examined with ab initio molecular dynamics (AIMD) simulations of carbon nanotubes (CNT) functionalized with perfluorosulfonic acid (-CF 2SO 3H) groups with 1-3 H 2O/SO 3H. 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 (H 5O 2 +) 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.

Original languageEnglish (US)
Pages (from-to)8728-8732
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number31
DOIs
StatePublished - Aug 21 2010

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Carbon Nanotubes
Proton transfer
Fluorine
Molecular dynamics
Protons
carbon nanotubes
molecular dynamics
fluorine
acids
protons
Cations
Computer simulation
Atoms
simulation
dissociation
hydronium ions
cations
Hydration
Hydrogen bonds
Stabilization

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. / Habenicht, Bradley F.; Paddison, Stephen J.; Tuckerman, Mark.

In: Physical Chemistry Chemical Physics, Vol. 12, No. 31, 21.08.2010, p. 8728-8732.

Research output: Contribution to journalArticle

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