Proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Proton dissociation and transfer are investigated with ab initio molecular dynamics (ALMD) simulations of carbon nanotubes (CNT) functionalized with perfluorosulfonic acid (-CF 2SO 3H) groups with 3 H 2O/-SO 3H. The CNT systems were constructed both with and without fluorine atoms covalently bound to the inner walls to determine the effects of the presence of fluorine on proton dissociation, hydration, and stabilization. The results of the AIMD trajectories show that decreasing the separation of sulfonic acid groups increases the propensity for proton dissociation. The simulations also revealed that the dissociated proton was preferentially stabilized as a hydrated hydronium (H 3O +) cation in the CNT systems with the fluorine. This feature is attributed to the fluorine atoms providing a localized negative charge that promotes hydrogen bonding of the water molecules coordinated to the central hydronium ion. The hydrated H 3O + ion differed from a traditional Eigen cation (H 9O 4 +) as it donated hydrogen bonds to sulfonate oxygen atoms, as well as water molecules.

Original languageEnglish (US)
Title of host publicationPolymer Materials and Membranes for Energy Devices
Pages7-12
Number of pages6
Volume1269
StatePublished - 2010
Event2010 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 5 2010Apr 9 2010

Other

Other2010 MRS Spring Meeting
CountryUnited States
CitySan Francisco, CA
Period4/5/104/9/10

Fingerprint

Carbon Nanotubes
Proton transfer
Fluorine
fluorine
Protons
Carbon nanotubes
carbon nanotubes
acids
protons
Acids
dissociation
Atoms
Cations
Hydrogen bonds
Positive ions
hydronium ions
cations
Molecules
Sulfonic Acids
Water

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering
  • Mechanics of Materials

Cite this

Habenicht, B. F., Paddison, S. J., & Tuckerman, M. (2010). Proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. In Polymer Materials and Membranes for Energy Devices (Vol. 1269, pp. 7-12)

Proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. / Habenicht, Bradley F.; Paddison, Stephen J.; Tuckerman, Mark.

Polymer Materials and Membranes for Energy Devices. Vol. 1269 2010. p. 7-12.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Habenicht, BF, Paddison, SJ & Tuckerman, M 2010, Proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. in Polymer Materials and Membranes for Energy Devices. vol. 1269, pp. 7-12, 2010 MRS Spring Meeting, San Francisco, CA, United States, 4/5/10.
Habenicht BF, Paddison SJ, Tuckerman M. Proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. In Polymer Materials and Membranes for Energy Devices. Vol. 1269. 2010. p. 7-12
Habenicht, Bradley F. ; Paddison, Stephen J. ; Tuckerman, Mark. / Proton transfer in perfluorosulfonic acid functionalized carbon nanotubes. Polymer Materials and Membranes for Energy Devices. Vol. 1269 2010. pp. 7-12
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