Multifunctional porous graphene for nanoelectronics and hydrogen storage: new properties revealed by first principle calculations

J Am Chem Soc. 2010 Mar 10;132(9):2876-7. doi: 10.1021/ja100156d.

Abstract

The lack of an obvious "band gap" is a formidable hurdle for making a nanotransistor from graphene. Here, we use density functional calculations to demonstrate for the first time that porosity such as evidenced in recently synthesized porous graphene ( http://www.sciencedaily.com/releases/2009/11/091120084337.htm ) opens a band gap. The size of the band gap (3.2 eV) is comparable to most popular photocatalytic titania and graphitic C(3)N(4) materials. In addition, the adsorption of hydrogen on Li-decorated porous graphene is much stronger than that in regular Li-doped graphene due to the natural separation of Li cations, leading to a potential hydrogen storage gravimetric capacity of 12 wt %. In light of the most recent experimental progress on controlled synthesis, these results uncover new potential for the practical application of porous graphene in nanoelectronics and clean energy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adsorption
  • Electric Power Supplies*
  • Electronics / instrumentation*
  • Graphite / chemistry*
  • Hydrogen / chemistry*
  • Lithium / chemistry*
  • Nanostructures / chemistry*
  • Porosity
  • Surface Properties

Substances

  • Graphite
  • Hydrogen
  • Lithium