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Issue 40, 2017
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Hydrogenous spinel γ-alumina structure

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Abstract

The structure of γ-Al2O3 is still under debate. Here we report a H spinel structure evolved from pseudo-boehmite. A unit cell with two octahedral cationic vacancies and one bulk H was preferential in terms of calculated Gibbs energy, which was well consistent with experimental data. Bulk H was found to migrate out with elevated temperatures. Through calculating the migration barriers of every step, we observed that the “hopping” step was rate-determining. The hopping rates were further estimated by assuming a Boltzmann distribution of energies, and as a result they increased by 2 to 3 orders of magnitude from 500 °C to 800 °C. This investigation will encourage us to study more uncertainties in material structures.

Graphical abstract: Hydrogenous spinel γ-alumina structure

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Publication details

The article was received on 12 Jul 2017, accepted on 21 Sep 2017 and first published on 22 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP04704E
Citation: Phys. Chem. Chem. Phys., 2017,19, 27389-27396
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    Hydrogenous spinel γ-alumina structure

    J. Dong, J. Wang, L. Shi, J. Yang, J. Wang, B. Shan and M. Shen, Phys. Chem. Chem. Phys., 2017, 19, 27389
    DOI: 10.1039/C7CP04704E

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