Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (~ 2.7 eV) is greater than the cohesive energy of lithium metal (~1.7 eV), preventing lithium from aggregation (or segregation) at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in the range of 10 ~24 kJ/mol, suitable for reversible H2 adsorption/desorption at room temperature and near ambient pressure. Comments: 17 pages, 4 figures Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:cond-mat/0703519v1 [cond-mat.mtrl-sci] Link: http://arxiv.org/abs/cond-mat/0703519v1 Submission history From: Xiaojun Wu, Tue, 20 Mar 2007 15:38:50 GMT (688kb)