Li-doped B2C graphene as potential hydrogen storage medium
2011
Based on first-principles density functional theory, we show that Li-doped B2C graphene can serve as a high-capacity hydrogen storage medium with the gravimetric density of 7.54 wt %. The present results indicate that the strong binding of Li onto the substrate comes from the hybridizations of B 2p and C 2p orbitals with the partial occupancy of Li 2p orbitals. Both the polarization mechanism and the orbital hybridizations contribute to the adsorption of H2 molecules and the resulting adsorption energy is in the range of 0.12–0.22 eV/H2. The system reported here is favorable for the reversible hydrogen adsorption/desorption at the room temperature.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
25
References
47
Citations
NaN
KQI