Abstract
Graphene oxide is an important member of the graphene family which has a wide range of applications. The chemical method, especially the liquid phase method, is one of the most common and important methods for its preparation. However, the complex solution environment not only gives them rich structure, but also brings great challenges for its large-scale industrial synthesis. In order to better realize its industrial application, it is important to understand its structure, such as the source of oxygen-containing functional groups. Here we studied the contribution of four oxygenated acids to oxygen-containing functional groups in Hummers’ method using first principles. We found that the permanganic acid molecules that exist instantaneously due to energy fluctuations can be the source of oxygen-containing functional group. In addition, Stone-Wales defect have a certain effect on the formation of oxygen-containing functional groups, but this effect is not as good as that of solvation effect. This work provides a guide for exploring the source of oxygen-containing functional groups on graphene oxide.
Highlights
Graphene oxide (GO), a very important member of the graphene family, has a wide range of applications in many fields, such as field effect transistors (Jin et al, 2009), sensors (Toda et al, 2015), transparent conductive films (Zheng et al, 2014), clean energy devices (Liang et al, 2009), etc., due to its rich variety and number of functional groups
The top represents the total density of states (TDOS), and the bottom represents the local density of states (LDOS) of OH
These OH can attach to the surface of graphene and become the source of hydroxyl groups in GO. They can react with the oxygen present in the solution or air to form carboxyl groups. They are able to react with other components to generate further dissociation and become the source of the epoxy functional groups, too
Summary
Graphene oxide (GO), a very important member of the graphene family, has a wide range of applications in many fields, such as field effect transistors (Jin et al, 2009), sensors (Toda et al, 2015), transparent conductive films (Zheng et al, 2014), clean energy devices (Liang et al, 2009), etc., due to its rich variety and number of functional groups
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