Year: 2005
Type: article
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 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.
Source: Physical Review Letters
Authors: T. Yildirim, S. Ciraci
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1986465188