DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

Details DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

2009-10-06

arxiv.org/abs/0910.0929v1

J. Phys. Chem. C 113, 18962-18967 (2009)

Physics

Condensed Matter

Materials Science

19 pages, 7 figures, and 3 tables

Scientific paper

10.1021/jp9077079

We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal (AM = Li, Na, and K) atoms onto the boron sheet markedly increases hydrogen binding energies and storage capacities. The unique structure of the boron sheet presents a template for creating a stable lattice of strongly bonded metal atoms with a large nearest neighbor distance. In contrast, AM atoms dispersed on graphene tend to cluster to form a bulk metal. In particular the boron-Li system is found to be a good candidate for hydrogen storage purposes. In the fully loaded case this compound can contain up to 10.7 wt. % molecular hydrogen with an average binding energy of 0.15 eV/H2.

Affiliated with

Also associated with

No associations

Rating

DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-357399