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Updated: Dec 11, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide-Water Interface: From Spectroscopic
Rolf David1, Aashish Tuladhar2, Le Zhang3
1Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803, United States.
Abstract:
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.
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