Structural evolution during the reduction of chemically derived graphene oxide

Abstract

The excellent electrical, optical and mechanical properties of graphene have driven the search to find methods for its large-scale production, but established procedures (such as mechanical exfoliation or chemical vapour deposition) are not ideal for the manufacture of processable graphene sheets. An alternative method is the reduction of graphene oxide, a material that shares the same atomically thin structural framework as graphene, but bears oxygen-containing functional groups. Here we use molecular dynamics simulations to study the atomistic structure of progressively reduced graphene oxide. The chemical changes of oxygen-containing functional groups on the annealing of graphene oxide are elucidated and the simulations reveal the formation of highly stable carbonyl and ether groups that hinder its complete reduction to graphene. The calculations are supported by infrared and X-ray photoelectron spectroscopy measurements. Finally, more effective reduction treatments to improve the reduction of graphene oxide are proposed.

Direct chemical conversion of graphene to boron- and nitrogen- and carbon-containing atomic layers

“…Our calculations propose a two-step mechanism for the Table 1). The high quality of graphene samples suggests that the functionalized carbon atoms should dominate the inclusion, especially considering that hydroxyl groups can be continuously introduced from the feedstock (the dissociation of boric acid) and silica substrates 29,30 , and extensively stick onto graphene 31 ; hence, only hydroxyls are shown in Fig. 3a.…”

Interfacing Zwitterionic Liposomes with Inorganic Nanomaterials: Surface Forces, Membrane Integrity, and Applications

“…The edge of GO is rich in carboxyl groups. 64 Combined with the pH and urea probing data, we reason that the carboxyl group of GO interacts with the PC headgroup via hydrogen bonding. Recently, Jiang and co-workers used surface enhanced IR spectroscopy to study the interaction between PC lipids and GO.…”

Chemomechanics control of tearing paths in graphene

“…As tested on a number of hydrocarbon-oxygen systems, the ReaxFF has been adequately shown to give energies, reaction pathways, transition states, and reactivity trends that are in great agreement with quantum mechanical calculations and experiments 18,19 , while capable of treating thousands of atoms. The ReaxFF force field has been widely used to study the graphene oxide 20 , graphene peeling from a substrate 21 , and graphene ripping 22 .…”