A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance


We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than for the previously designed mediums and the proposed medium can reach the gravimetric capacity of ~6.5 wt % hydrogen, which is much higher than the DOE target for the year 2015. Molecular Dynamics simulations show that metal atoms are stably adsorbed on the B doped graphene surface without clustering, which will enhance the hydrogen storage capacity.

DOI: 10.1038/srep16797

Extracted Key Phrases

Showing 1-10 of 55 references

A first-principle study of calcium-decorated BC2N sheet doped by boron or carbon for high hydrogen storage

  • N Qiu
  • 2014

Efficient hydrogen storage in boron doped graphene decorated by transition metals -A first-principles study

  • S Nachimuthu, P J Lai, J Jiang
  • 2014

Palladium Clusters Anchored on Graphene Vacancies and Their Effect on the Reversible Adsorption of Hydrogen

  • M J Lopez, I Cabria, J A Alonso
  • 2014

Hydrogen Adsorption of Mg-Doped Graphene Oxide: A First-Principles Study

  • C Chen, J Zhang, B Zhang, H M Duan
  • 2013

H-2 adsorption mechanism in Mg modified multi-walled carbon nanotubes for hydrogen storage

  • A Reyhani
  • 2012

Hydrogen as an energy carrier: Prospects and challenges

  • K Mazloomi, C Gomes
  • 2012