Beardmore, J, Lopez, X, Mujika, JI and Exley, C (2016) What is the mechanism of formation of hydroxyaluminosilicates? Scientific Reports, 6 (30913). ISSN 2045-2322

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The formation of hydroxyaluminosilicates is integral to the biogeochemical cycles of aluminium and silicon. The unique inorganic chemistry which underlies their formation explains the non-essentiality in biota of both of these elements. However, the first steps in the formation of hydroxyaluminosilicates were hitherto only theoretical and plausibly only accessible in silico. Herein we have used computational chemistry to identify and define for the first time these unique and ultimately critically important reaction steps. We have used density-functional theory combined with solvent continuum models to confirm first, the nature of the reactants, an aluminium hydroxide dimer and silicic acid, second, the reaction products, two distinct hydroxyaluminosilicates A and B and finally, how these are the precursors to highly insoluble hydroxyaluminosilicates the role of which has been and continues to be to keep inimical aluminium out of biota.

Item Type: Article
Uncontrolled Keywords: computational chemistry; element cycles
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Natural Sciences > School of Life Sciences
Related URLs:
Depositing User: Symplectic
Date Deposited: 04 Aug 2016 08:27
Last Modified: 01 Oct 2018 15:55

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