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• W2787423353 endingPage "277" @default.
• W2787423353 startingPage "269" @default.
• W2787423353 abstract "The kinetic mechanism of spontaneous aluminum ion (Al3+) hydrolysis reaction in aqueous solution is investigated using the density functional theory–quantum chemical cluster model method. Three typical reaction pathways for the spontaneous Al3+ hydrolysis reaction are modeled, including (1) the traditional spontaneous proton dissociation on the Al3+ inner-shell coordinated waters; (2) the conventional bulk water-assisted proton dissociation; and (3) the second-shell water-assisted synergistic dissociation of the protons on the Al3+ inner-shell waters. The results show that the electrostatic effects between Al3+ and its coordinated waters alone cannot fully account for the proton loss on an inner-shell coordinated water. It is suggested that the main reaction pathway for natural hydrolysis of aqueous Al3+ is the second-shell water-assisted synergistic proton dissociation, in which the participation of the second hydration shell is crucially important. The calculated synergistic proton dissociation rate constant, kH+ = 1.14 × 105 s–1, is in close agreement with the experimental results (1.09 × 105 s–1 and 7.9 × 104 s–1). The first hydrolysis equilibrium constant pKa1 of Al3+ is calculated as 5.82, also consistent with the literature value of 5.00. This work elucidates the molecular mechanism of the spontaneous Al3+ hydrolysis reaction in natural waters and has important environmental implications." @default.
• W2787423353 created "2018-02-23" @default.
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• W2787423353 date "2018-01-29" @default.
• W2787423353 modified "2023-09-27" @default.
• W2787423353 title "DFT Studies on the Water-Assisted Synergistic Proton Dissociation Mechanism for the Spontaneous Hydrolysis Reaction of Al³⁺ in Aqueous Solution" @default.
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• W2787423353 doi "https://doi.org/10.1021/acsearthspacechem.7b00142" @default.
• W2787423353 hasPublicationYear "2018" @default.
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