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Issue 32, 2014
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Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides

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Abstract

The structure, electronic properties and relative stability of seven thermodynamically stable, meta-stable and high-pressure alumina polymorphs as well as the structure and relative stability of four aluminum hydroxides were calculated with periodic hybrid density functional theory calculations and compared with available experimental data. For a number of polymorphs several structure models that are discussed in the literature were compared in terms of their agreement with structural data and stability. In order to compare oxides and hydroxides the energies and heats of atomization of the latter were corrected by the reaction energy with water. The following overall energetic order was obtained: gibbsite < bayerite < boehmite < akdalaite < α-Al2O3 < κ-Al2O3 < θ-Al2O3 < δ-Al2O3 < γ-Al2O3 < η-Al2O3 < ι-Al2O3.

Graphical abstract: Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides

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Publication details

The article was received on 27 May 2014, accepted on 23 Jun 2014 and first published on 24 Jun 2014


Article type: Paper
DOI: 10.1039/C4TA02663B
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Citation: J. Mater. Chem. A, 2014,2, 13143-13158
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    Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides

    M. F. Peintinger, M. J. Kratz and T. Bredow, J. Mater. Chem. A, 2014, 2, 13143
    DOI: 10.1039/C4TA02663B

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