Theoretical insights into the structures of graphene oxide and its chemical conversions between graphene

Xingfa Gao, De En Jiang, Yuliang Zhao, Shigeru Nagase, Shengbai Zhang, Zhongfang Chen

Research output: Contribution to journalReview article

32 Scopus citations

Abstract

In this paper we review recent computational insights into the oxidation of graphene, the reduction of graphene oxide, and the molecular models and electronic structures of graphene oxide. First, we will set the stage by giving a brief overview of recent exciting experimental progresses in chemistry of graphite oxide and graphene oxide. Then, we will discuss computational efforts to understand oxidation mechanisms of graphene. Next, we will examine computational efforts to elucidate the molecular and electronic structures of graphene oxide. Further, we will interrogate the reduction mechanisms of graphene oxide. In the end, we provide a perspective how the computational and experimental efforts will converge on the chemistry of graphene oxide.

Original languageEnglish (US)
Pages (from-to)2406-2422
Number of pages17
JournalJournal of Computational and Theoretical Nanoscience
Volume8
Issue number12
DOIs
StatePublished - Dec 1 2011

Keywords

  • Electronic structure
  • Graphene
  • Molecular structure

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Science(all)
  • Computational Mathematics
  • Chemistry(all)

Fingerprint Dive into the research topics of 'Theoretical insights into the structures of graphene oxide and its chemical conversions between graphene'. Together they form a unique fingerprint.

Cite this