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 adsorption is dissociative with no energy barrier while the other three adsorptions are molecular with significantly elongated 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.
- Received 5 November 2004
DOI:https://doi.org/10.1103/PhysRevLett.94.175501