Abstract
Quantum chemical calculations have been performed to investigate the interaction of a water molecule with gas phase aluminum oxide cluster anions. While oxygen-rich clusters (AlxOy-,x<y) (including Al2O3- which resembles the stoichiometry of bulk alumina) form hydroxides as the end product, many aluminum-rich clusters (AlxOy-,x>y) generate metal hydrides. These hydride species are, in many cases, 30-35 kcal/mol more stable than their hydroxide counterparts. Our observations on such competing reaction pathways may be useful to understand the catalytic role of alumina nanoparticles in many chemical reactions.
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