Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide-Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment

Rolf David, Aashish Tuladhar, Le Zhang, Christopher Arges, Revati Kumar

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4 Scopus citations


The interfacial region of the graphene oxide (GO)-water system is nonhomogenous due to the presence of two distinct domains: an oxygen-rich surface and a graphene-like region. The experimental vibrational sum-frequency generation (vSFG) spectra are distinctly different for the fully oxidized GO-water interface as compared to the reduced GO-water case. Computational investigations using ab initio molecular dynamics were performed to determine the molecular origins of the different spectroscopic features. The simulations were first validated by comparing the simulated vSFG spectra to those from the experiment, and the contributions to the spectra from different hydrogen bonding environments and interfacial water orientations were determined as a function of the oxidation level of the GO sheet. The ab initio simulations also revealed the reactive nature of the GO-water interface.

Original languageEnglish (US)
Pages (from-to)8167-8178
Number of pages12
JournalJournal of Physical Chemistry B
Issue number37
StatePublished - Sep 17 2020

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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