Employing the evolutionary algorithm combined with density functional
theory and perturbation theory model, we investigate the geometric and
electronic structures of pure and Titanium-doped Na4Al4H16 cluster to
demonstrate the effect of dopant Ti on the dehydrogenation properties of
the nanostructured NaAlH4. The result shows the Ti-doped Na4Al4H16
clusters are more stable thermodynamically, but the average
dehydrogenation enthalpies and the energy barriers for H2 desorption are
significantly decreased. Doping of Ti weakens the Al-H bond, reduces the
dehydrogenation temperatures, and the dehydrogenation performance of the
NaAlH4 nanocluster is conspicuously promoted.