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.

利用密度泛函理论（DFT）研究了分子氢在裸露和Ti掺杂的Al ₆团簇上吸附和解离的详细机理。研究表明，Ti原子的掺杂显着改变了Al ₆团簇的几何结构和电子结构。在TiAl _5中，从Al原子到Ti原子发生了明显的电子电荷转移。Ti掺杂后，裸露的Al ₆团簇的费米能级附近的能态数也会增加。此外，在TiAl _5中对Al ₆的弱分子氢物理吸附变得相对更强，结合能值为-0.12 eV。同样，TiAl ₅上的解离氢化学吸附能（-2.80 eV）高于Al ₆（-2.74 eV）。TiAl ₅团簇中计算的分子氢重量含量为3.2重量％。此外，与在裸Al ₆簇中较少的势垒解离相反，TiAl _5中的H _2的解离涉及0.54 eV的活化势垒。