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      Hydrogen storage capacity of Ti-doped boron-nitride and B Be-substituted carbon nanotubes

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      Author
      Durgun, Engin
      Jang, Y. -R.
      Çıracı, Salim
      Date
      2007
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      1098-0121
      Publisher
      American Physical Society
      Volume
      76
      Issue
      7
      Pages
      073413-1 - 073413-4
      Language
      English
      Type
      Article
      Item Usage Stats
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      Abstract
      We investigate the hydrogen absorption capacity of two tubular structures, namely, B Be -substituted single-wall carbon nanotube (SWNT) and Ti covered single-wall boron nitride nanotube (SWBNT) using first-principles plane wave method. The interaction of H2 molecules with the outer surface of bare SWBNT, which is normally very weak, can be significantly enhanced upon functionalization by Ti atoms. Each Ti atom adsorbed on SWBNT can bind up to four H2 molecules with an average binding energy suitable for room temperature storage. While the substitution process of Be atom on SWNT is endothermic, the substituted Be strengthens the interaction between tube surface and H2 to hold one H2 molecule. © 2007 The American Physical Society.
      Permalink
      http://hdl.handle.net/11693/23399
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.76.073413
      Collections
      • Department of Physics 2299
      • Nanotechnology Research Center (NANOTAM) 1006
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