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We investigated interaction between hydrogen molecules and bare as well asfunctionalized single-wall carbon nanotubes (SWNT) using first-principles planewave method. We found that the binding energy of the H$_{2}$ physisorbed on thebare SWNT is very weak, and can be enhanced neither by increasing the curvatureof the surface through radial deformation, nor by the coadsorption of Li atomthat makes the semiconducting tube metallic. Though the bonding is strengthenedupon adsorption directly to Li atom, yet its nature continues to bephysisorption. However, the character of the bonding changes dramatically whenSWNT is functionalized by the adsorption of Pt atom. Single H$_{2}$ ischemisorbed to Pt atom on the SWNT either dissociatively or molecularly. IfPt-SWNT bond is weakened either by displacing Pt from bridge site to a specificposition or by increasing number of the adsorbed H$_{2}$, the dissociativeadsorption of H$_{2}$ is favored. For example, out of two adsorbed H$_{2}$,first one can be adsorbed dissociatively, second one is chemisorbedmolecularly. The nature of bonding is weak physisorption for the third adsorbedH$_{2}$. Palladium also promotes the chemisorption of H$_{2}$ with relativelysmaller binding energy. Present results reveal the important effect oftransition metal atom adsorbed on SWNT and advance our understanding of themolecular and dissociative adsorption of hydrogen for efficient hydrogenstorage.Comment: 8 pages, 7 figures, submitted to PR

Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes