Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium
Physical Review Letters
American Physical Society
175501-1 - 175501-4
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Please cite this item using this persistent URLhttp://hdl.handle.net/11693/24060
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 the 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. These results advance our fundamental understanding of dissociative adsorption of hydrogen in nanostructures and suggest new routes to better storage and catalyst materials.