Modification of graphene as active hydrogen storage medium by strain engineering

V. J. Surya, K. Iyakutti, H. Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

From the first principles study, it is shown that chemically inert monolayer graphene becomes active by strain engineering. The sheets are stretched biaxially to introduce strain of 1.43%, 5%, 8.5% and 10% in the C-C bond lengths. The introduction of strain enhances the chemical reactivity of graphene surface and hence they become chemically more active than the pristine one. The interaction of borane and molecular hydrogen increases with increase in strain in the substrate (strained graphene) and these molecules bind with considerable binding energy. Since graphene sheets can be freely suspended without any substrate, we can stretch the sheets by tuning distance between the clamped edges of the holding frame. In this way, stacks of stretched graphene sheets can be manufactured and a good hydrogen storage medium can be obtained. Likewise, one can tailor graphene in such a way to exhibit its multi-faceted applicability by strain engineering.

Original languageEnglish
Pages (from-to)144-148
Number of pages5
JournalComputational Materials Science
Volume65
DOIs
Publication statusPublished - 2012 Dec 1

Keywords

  • Adsorption
  • Borane
  • Charge localization
  • Graphene
  • Hydrogen storage
  • Strain engineering

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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