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

Literature Information

Publication Date 2010-10-15
DOI 10.1039/C0CP00287A
Impact Factor 3.676
Authors

Xavier Rozanska, Françoise Delbecq, Philippe Sautet


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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