1. The band structure shows that the system is metallic.
Prediction of A Multi-center bonded Solid Boron Hydride for Hydrogen Storage
Peihong Zhang, Department of Physics, University at Buffalo
A novel layered solid boron hydride structure (B2H2) consisting of hexagonal boron network and bridge hydrogen which has a gravimetric capacity of 8 wt% hydrogen is predicted.
The absence of soft phonon modes confirms the dynamical stability of the proposed structure. Charging the structure significantly softens hydrogen related phonon modes. Boron modes are either hardened or not significantly affected by electron doping. These results suggest a charging assisted hydrogen release mechanism.
Stabilized by e-
donors - H as in
the case of diborane
Hexagonal B layer
is not stable due
to e- deficiency
B2H2
B-phonon modes
H Phonon modes
Band Structure
Phonon Dispersion
The band structure shows that the system is metallic.
How do we do the doping?
The Fermi surface consists of a p- derived hole
pocket and a p- derived electron pockets.
-Li intercalation
- B self doping
No soft modes is found in the phonon dispersion,
showing a dynamical stability of B2H2 structure.