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Paper   IPM / Nano-Sciences / 13747
School of Nano Science
  Title:   Ti-coated BC2N nanotubes as hydrogen storage materials
  Author(s): 
1.  Seifollah Jalili
2.  Farzad Molani
3.  Jeremy Schofield
  Status:   Published
  Journal: Can. J. Chem
  Vol.:  91
  Year:  2013
  Pages:   598 - 604
  Supported by:  IPM
  Abstract:
Density functional theory (DFT) calculations have been performed to investigate Ti adsorption on BC2N nanotubes and the hydrogen adsorption capacity of Ti-coated structures. Different adsorption sites have been examined for the Ti adatom, and it is found that the most stable structure has a configuration with alternating columns of carbon and boron-nitrogen hexagons. The DFT calculations indicate that an adsorbed Ti atom on a carbon hexagon can bind four hydrogen molecules in molecular form, while Ti atoms on boron-nitride hexagons can adsorb three hydrogen molecules and two hydrogen atoms. Based on the calculations, the gravimetric efficiency corresponding to decoration of 67

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