Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations

Details Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations

2009-01-14

arxiv.org/abs/0901.1942v1

PHYSICAL REVIEW B 79, 041406 (R) (2009)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 3 figures

Scientific paper

10.1103/PhysRevB.79.041406

Based on the first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part of its 4s-charge to the empty $\pi^*$-band of graphene. At the end adsorbed Ca atom becomes positively charged and the semi-metallic graphene change into a metallic state. While each of adsorbed Ca atoms forming the (4x4) pattern on the graphene can absorb up to five H_2 molecules, hydrogen storage capacity can be increased to 8.4 wt % by adsorbing Ca to both sides of graphene and by increasing the coverage to form the (2x2) pattern. Clustering of Ca atoms is hindered by the repulsive Coulomb interaction between charged Ca atoms.

Affiliated with

Also associated with

No associations

Rating

Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations 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 Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-375107