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Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

Xiaojun Wu·Yi Gao·Xiao Cheng Zeng
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Abstract

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.

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Xiaojun Wu, Yi Gao, Xiao Cheng Zeng. 2007-03-20. Hydrogen storage in pillared Li-dispersed boron carbide nanotubes. https://arxiv.org/abs/cond-mat/0703519

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