The reaction of aluminium clusters with water: a quantum chemical investigation

The reaction of charged aluminium clusters with water in the gas phase is investigated theoretically. To this end, the doublet potential energy surface for the Al_n⁺ + H₂O → Al_nO⁺ + H₂ reaction with n=6 is explored using density functional theory. The calculated reaction pathways include the initial adduct ion formation, the O-H bond activation and H₂ elimination steps, and are consistent with the recent experimental report (Ref.2). The results of the current quantum-chemical study are relevant to the issues of catalytic role of the main group metal clusters and H₂ generation.