Engineering the Mechanical Properties of Monolayer Graphene Oxide at the Atomic Level

Rafael A. Soler-Crespo, Wei Gao, Penghao Xiao, Xiaoding Wei, Jeffrey T. Paci, Graeme Henkelman, Horacio D. Espinosa*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

The mechanical properties of graphene oxide (GO) are of great importance for applications in materials engineering. Previous mechanochemical studies of GO typically focused on the influence of the degree of oxidation on the mechanical behavior. In this study, using density functional-based tight binding simulations, validated using density functional theory simulations, we reveal that the deformation and failure of GO are strongly dependent on the relative concentrations of epoxide (-O-) and hydroxyl (-OH) functional groups. Hydroxyl groups cause GO to behave as a brittle material; by contrast, epoxide groups enhance material ductility through a mechanically driven epoxide-to-ether functional group transformation. Moreover, with increasing epoxide group concentration, the strain to failure and toughness of GO significantly increases without sacrificing material strength and stiffness. These findings demonstrate that GO should be treated as a versatile, tunable material that may be engineered by controlling chemical composition, rather than as a single, archetypical material.

Original languageEnglish (US)
Pages (from-to)2702-2707
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume7
Issue number14
DOIs
StatePublished - Jul 21 2016

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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