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

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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 H₂ 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.