Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

Xiaojun Wu, Yi Gao, X. C. Zeng

Research output: Contribution to journalArticle

98 Citations (Scopus)

Abstract

Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes are capable of storing hydrogen with a mass density higher than 6.0 wt% 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 clustering 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. The aim of this theoretical study is to stimulate future experimental tests on the hydrogen-storage capability in porous boron-carbon systems (e.g., microporous boron carbides) with sufficiently large interior surfaces coated with submonolayer lithium.

Original languageEnglish (US)
Pages (from-to)8458-8463
Number of pages6
JournalJournal of Physical Chemistry C
Volume112
Issue number22
DOIs
StatePublished - Jun 5 2008

Fingerprint

Boron carbide
boron carbides
Hydrogen storage
Lithium
Nanotubes
nanotubes
lithium
Boron
hydrogen
Binding energy
Hydrogen
boron
binding energy
Adsorption
Carbon Nanotubes
adsorption
Density functional theory
Carbon nanotubes
Desorption
Substitution reactions

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Hydrogen storage in pillared Li-dispersed boron carbide nanotubes. / Wu, Xiaojun; Gao, Yi; Zeng, X. C.

In: Journal of Physical Chemistry C, Vol. 112, No. 22, 05.06.2008, p. 8458-8463.

Research output: Contribution to journalArticle

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