Characterization has been performed on basis of several physicochemical parameters. The
results indicate that the preferential adsorption is on Ti atom deposited on the top site of
the (5,5) armchair SWCNT with energies (0.44 and 0.71) eV for H2 oriented parallel to the
(x) and ( y) axes respectively. The binding of H2 is mostly dominated by the support-metal E
(i)S/Ti term. The role of the SWCNT is not restricted to support the metal. Significant
reduction of the energy gap is observed when H2 are anchored on the external surface of
the SWCNT. The SWCNT/Ti/H2(x) complex is the least reactive configuration with
nucleophiles. The calculated parameters characterize H2 that is oriented parallel to the
(x)-[100] axis of the SWCNT to be the most suitable configuration for hydrogen storage
based on the recommended adsorption energy range of DOE (0.2 to 0.6) eV. |
