Water splitting activity of oxygen-containing groups in graphene oxide catalyst in bipolar membranes

Rodrigo J. Martínez, James Farrell

Research output: Contribution to journalArticle

Abstract

Graphene oxide (GO) is a very effective catalyst for splitting water into H+ and OH ions in bipolar membranes. This research investigated the catalytic activity of six oxygenated functional groups in GO for water splitting. Møller-Plesset second order perturbation method (MP2) simulations were performed to calculate activation barriers for proton acceptance and release reactions with and without an applied electric field. The relative catalytic activity for the functional groups on GO was independent of the electric field intensity and dielectric constant. The catalytic activity for accepting and releasing a proton linearly correlated with the pKa of the functional groups. The edge carboxylate site had the highest catalytic activity for water splitting, and had activation barriers that were 0.2 to 0.4 kcal/mol higher than a model tertiary amine. This suggests that the high catalytic activity of GO results from a high catalytic site density, as opposed to a chemical effect.

Original languageEnglish (US)
Article number112556
JournalComputational and Theoretical Chemistry
Volume1164
DOIs
StatePublished - Sep 15 2019

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water splitting
Graphite
Oxides
catalytic activity
Catalyst activity
graphene
Oxygen
membranes
Membranes
catalysts
Catalysts
oxides
Water
Functional groups
oxygen
Protons
Chemical activation
Electric fields
activation
chemical effects

Keywords

  • Bipolar membranes
  • Computational chemistry
  • Graphene oxide
  • Water splitting

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Water splitting activity of oxygen-containing groups in graphene oxide catalyst in bipolar membranes. / Martínez, Rodrigo J.; Farrell, James.

In: Computational and Theoretical Chemistry, Vol. 1164, 112556, 15.09.2019.

Research output: Contribution to journalArticle

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