Yildirim, T.Çıracı, Salim2016-02-082016-02-0820050031-9007http://hdl.handle.net/11693/24060We 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.EnglishHigh-capacityHydrogen storage mediumSingle-walled nanotubeTitanium-decoratedAdsorptionCatalystsHydrogenMoleculesTitaniumCarbon nanotubesArticle10.1103/PhysRevLett.94.175501