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~+ + H_2O → Al_nO~+ + H_2 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 H_2 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 H_2 generation.
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