“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 13747 |
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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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