Abstract
The detailed mechanism of adsorption and dissociation of molecular hydrogen on bare and Ti doped Al6 clusters has been studied using Density Functional Theory (DFT). The study shows that the doping of Ti atom significantly changes the geometric and electronic structures of Al6 cluster. Noticeable electronic charge transfer takes place from Al to Ti atoms in TiAl5. The number of energy states near the Fermi level of bare Al6 cluster also increases upon Ti doping. Moreover, the weak molecular hydrogen physisorption on Al6 becomes relatively stronger in TiAl5 with binding energy value of −0.12 eV. Similarly, dissociative hydrogen chemisorption energy on TiAl5 (−2.80 eV) is higher than that on Al6 (−2.74 eV). The computed molecular hydrogen gravimetric content in TiAl5 cluster is 3.2 wt%. Further, dissociation of H2 in TiAl5 involves an activation barrier of 0.54 eV in contrast with barrier less dissociation in bare Al6 cluster.
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