Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides-Reference-Cited by-同舟云学术

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

Published:2014 Issue:32 Volume:2 Page:13143-13158
ISSN:2050-7488
Container-title:J. Mater. Chem. A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Peintinger Michael F.¹²,Kratz Michael J.³⁴⁵⁶,Bredow Thomas³⁴⁵⁶

Affiliation:

1. Max Planck Institute for Chemical Energy Conversion

2. 45470 Mülheim an der Ruhr, Germany

3. Mulliken Center for Theoretical Chemistry

4. Institut für Physikalische und Theoretische Chemie

5. University of Bonn

6. D-53115 Bonn, Germany

Abstract

The structure, properties and stability of 7 thermodynamically stable, meta-stable and high-pressure Al₂O₃ polymorphs and the structure and relative stability of 4 Al hydroxides were calculated with periodic hybrid density functional theory and compared with available experimental data.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/TA/C4TA02663B

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