Regioselectivity control of graphene functionalization by ripples

Xingfa Gao, Ying Wang, Xin Liu, T. L. Chan, Stephan Irle, Yuliang Zhao, Shengbai B. Zhang

Research output: Contribution to journalArticlepeer-review

37 Scopus citations

Abstract

Ripples naturally occur in graphene sheets. First-principles calculations reveal that, by altering the pyramidalization angles of the carbon atoms, these ripples can be used to direct the chemical reactivity of graphene towards hydrogenation. A fraction of the carbon atoms of a rippled graphene, located around the crests and troughs, show significantly increased reactivity. The remaining carbon atoms have comparable reactivity to those in a flat graphene. To illustrate the increased reactivity, we show that hydrogenation becomes exothermic when the characteristic ratio between the amplitude and wavelength reaches ∼0.55. This finding offers a practical chemical venue for regioselectivity control of graphene functionalization. While the rippling does not directly affect the band gap of the graphene, the rippling-induced hydrogenation does.

Original languageEnglish (US)
Pages (from-to)19449-19453
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number43
DOIs
StatePublished - Nov 21 2011

ASJC Scopus subject areas

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

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