Sandwiched graphene-fullerene composite: A novel 3-D nanostructured material for hydrogen storage

Zeynel Ozturk, Cengiz Baykasoglu*, Mesut Kirca

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

66 Citations (Scopus)

Abstract

The main objective of this paper is to investigate hydrogen storage capacity of a novel carbon based nanoporous material composition that is built up by covalently sandwiched fullerene units between parallel graphene sheets. Owing to its micro and meso porous morphology, the recently proposed sandwich-structured material has high surface/weight ratios and superior structural stability. The three-dimensional atomistic models of the sandwiched nanocomposite structures are generated by covalently fusing fullerene units randomly dispersed between the graphene layers which are stacked on each other in a layerwise manner by applying the heat welding method via molecular dynamic simulations. Hydrogen adsorption properties of sandwiched structures are investigated using grand canonical Monte Carlo calculations. Different fullerene types (i.e. C180, C320 and C540) are considered in simulations as sandwich core. The effects of lithium doping on the hydrogen storage performance of the proposed structures are also investigated in simulations. The simulation results show that a lithium-doped sandwiched structure with doping ratio of Li:C = 1:8 can overpass the gravimetric capacity of 5% while an undoped structure can reach the value of 3.83% at 77 K and 1 bar, which underlines the significant hydrogen storage potential of the proposed nanostructured material.

Original languageEnglish
Pages (from-to)6403-6411
Number of pages9
JournalInternational Journal of Hydrogen Energy
Volume41
Issue number15
DOIs
Publication statusPublished - 27 Apr 2016

Bibliographical note

Publisher Copyright:
Copyright © 2016 Hydrogen Energy Publications, LLC.

Keywords

  • Grand canonical Monte Carlo simulations
  • Graphene-fullerene composite
  • Hydrogen storage
  • Molecular dynamics
  • Nanoporous material

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