Titanium-decorated carbon nanotubes: a potential high-capacity hydrogen storage medium

Abstract

We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H${}_2$ adsorption is dissociative with no energy barrier while other three adsorptions are molecular with significantly elongated H-H bonds. At high Ti coverage we show that a SWNT can strongly adsorb up to 8-wt% hydrogen. The system is quite stable and exhibits associative desorption upon heating, a requirement for reversible storage. These results advance our fundamental understanding of dissociative adsorption of hydrogen in nanostructures and suggest new routes to better storage and catalyst materials.

4.2 pages, 3 figures, submitted PRL on Nov. 2004, accepted in March 2005

References in corpus (4)

• Tunable adsorption on carbon nanotubes
• Binding energies and electronic structures of adsorbed titanium chains on carbon nanotubes
• Effects of hydrogen adsorption on single wall carbon nanotubes: Metallic hydrogen decoration
• Quantum Dynamics of a Hydrogen Molecule Confined in a Cylindrical Potential

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