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      Molecular and dissociative adsorption of multiple hydrogen molecules on transition metal decorated C60

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      Author(s)
      Yildirim, T.
      Íñiguez, J.
      Çıracı, Salim
      Date
      2005
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      1098-0121
      Publisher
      American Physical Society
      Volume
      72
      Issue
      15
      Pages
      153403-1 - 153403-4
      Language
      English
      Type
      Article
      Item Usage Stats
      212
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      Abstract
      Recently we have predicted [Phys. Rev. Lett. 94, 175501 (2005)] that Ti-decorated carbon nanotubes can adsorb up to 8 wt.% hydrogen at ambient conditions. Here we show that a similar phenomenon occurs in light transition-metal decorated C60. While Sc and Ti prefer the hexagon (H) sites with a binding energy of 2.1eV, V and Cr prefer double-bond (D) sites with binding energies of 1.3 and 0.8eV, respectively. Heavier metals such as Mn, Fe, and Co do not bond on C60. Once the metals are adsorbed on C60, each can bind up to four hydrogen molecules with an average binding energy of 0.3-0.5eV H2. At high metal coverage, we show that a C60 can accommodate six D-site and eight H-site metals, which can adsorb up to 56 H2 molecules, corresponding to 7.5wt.%.
      Permalink
      http://hdl.handle.net/11693/23972
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.72.153403
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