Phys. Rev. Lett. 94, 175501 (2005) [4 pages]Titanium-Decorated Carbon Nanotubes as a Potential High-Capacity Hydrogen Storage MediumReceived 5 November 2004; published 5 May 2005 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. URL:
http://link.aps.org/doi/10.1103/PhysRevLett.94.175501
DOI:
10.1103/PhysRevLett.94.175501
PACS:
81.07.De, 68.43.-h, 84.60.Ve
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