Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study

Phys Chem Chem Phys. 2013 Jun 7;15(21):8054-7. doi: 10.1039/c3cp50654a. Epub 2013 Apr 30.

Abstract

First-principles computational studies indicate that (B, N, or O)-doped graphene ribbon edges can substantially reduce the energy barrier for H2 dissociative adsorption. The low barrier is competitive with many widely used metal or metal oxide catalysts. This suggests that suitably functionalized graphene architectures are promising metal-free alternatives for low-cost catalytic processes.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Adsorption
  • Boron / chemistry
  • Catalysis
  • Graphite / chemistry*
  • Hydrogen / chemistry*
  • Models, Molecular
  • Nitrogen / chemistry
  • Oxygen / chemistry
  • Thermodynamics

Substances

  • Graphite
  • Hydrogen
  • Nitrogen
  • Boron
  • Oxygen