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Issue 45, 2010
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Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation

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Abstract

We analysed the dehydroxylation of 001, 101, and 111 β-cristobalite surfaces using the periodic density functional theory method and established the OH density stability diagrams of these surfaces as a function of temperature and water partial pressure. Our calculations suggest that important surface reconstructions, involving SiO2 unit migrations, are required to reach the experimentally measured values for hydroxyl coverage. Our thermochemical data, i.e., 3.7–5.2 OH nm−2 in standard conditions and 1.4–2.6 OH nm−2 at P = 10−10 atm and T = 800 K, agree with the experimental values for amorphous silica and explain the trends observed, although some topological differences obviously exist between our periodic models and amorphous silica surfaces.

Graphical abstract: Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation

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Supplementary files

Article information


Submitted
20 Apr 2010
Accepted
26 Jul 2010
First published
15 Oct 2010

Phys. Chem. Chem. Phys., 2010,12, 14930-14940
Article type
Paper

Reconstruction and stability of β-cristobalite 001, 101, and 111 surfaces during dehydroxylation

X. Rozanska, F. Delbecq and P. Sautet, Phys. Chem. Chem. Phys., 2010, 12, 14930
DOI: 10.1039/C0CP00287A

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