Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

Ziyun Wang, Bo Yang, Yulong Wang, Yifang Zhao, X. -M. Cao, P. Hu

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The reactivity of sp2 carbon materials is studied using the adsorption and dissociation of O2 on graphene and graphene oxide as model systems. The reactions on the basal plane, zigzag and armchair edges of graphene and graphene oxide with different oxygen-containing groups are calculated using first principles calculations. Two Brønsted-Evans- Polanyi relationships are identified and an electron delocalization model is suggested to understand the general trend of reactivity for sp2 carbon materials.

Original languageEnglish
Pages (from-to)9498-9502
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number24
Early online date09 May 2013
DOIs
Publication statusPublished - 2013

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • OXIDATIVE DEHYDROGENATION
  • GRAPHITE OXIDE
  • GRAPHENE
  • CARBON
  • OXYGEN
  • REDUCTION
  • ACTIVATION
  • NANOTUBES
  • CATALYST

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

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