Nature Communications (Mar 2020)

Structure and chemistry of graphene oxide in liquid water from first principles

  • Félix Mouhat,
  • François-Xavier Coudert,
  • Marie-Laure Bocquet

DOI
https://doi.org/10.1038/s41467-020-15381-y
Journal volume & issue
Vol. 11, no. 1
pp. 1 – 9

Abstract

Read online

Graphene oxide holds great promise for water purification applications, though its chemical reactivity in water is yet to be clarified. Here the authors show by first principles molecular dynamics that graphene oxide structures with correlated functional groups and regions of pristine graphene are the most stable in liquid water.