What is the mechanism of formation of hydroxyaluminosilicates?

被引:33
作者
Beardmore, James [1 ]
Lopez, Xabier [2 ,3 ]
Mujika, Jon I. [2 ,3 ]
Exley, Christopher [1 ]
机构
[1] Keele Univ, Lennard Jones Labs, Birchall Ctr, Keele ST5 5BG, Staffs, England
[2] Euskal Herriko Unibertsitatea UPV EHU, Kim Fak, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain
[3] DIPC, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain
基金
英国工程与自然科学研究理事会;
关键词
MOLECULAR-ORBITAL METHODS; BASIS-SET; ALUMINUM; SILICON; APPROXIMATION; STABILITY;
D O I
10.1038/srep30913
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
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.
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页数:8
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