Abstract
Reaction pathways, solvent effects and reaction parameters have been investigated for the water exchange on Keggin-Al13 in the aqueous solution by performing supermolecule density functional theory calculations. The calculated results suggest a dissociative (D) mechanism for water exchange on Keggin-Al13 in the aqueous solution and indicate that both the explicit solvent effect and bulk solvent effect have obvious influence on the energy barriers.
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