Anatase TiO2 single crystals with a large percentage of reactive facets

Yang, Hua Gui, Sun, Cheng Hua, Qiao, Shi Zhang, Zou, Jin, Liu, Gang, Smith, Sean Campbell, Cheng, Hui Ming and Lu, Gao Qing (2008) Anatase TiO2 single crystals with a large percentage of reactive facets. Nature, 453 7195: 638-641. doi:10.1038/nature06964

Author Yang, Hua Gui
Sun, Cheng Hua
Qiao, Shi Zhang
Zou, Jin
Liu, Gang
Smith, Sean Campbell
Cheng, Hui Ming
Lu, Gao Qing
Title Anatase TiO2 single crystals with a large percentage of reactive facets
Formatted title
Anatase TiO2 single crystals with a large percentage of reactive facets
Journal name Nature   Check publisher's open access policy
ISSN 0028-0836
Publication date 2008-05-29
Year available 2008
Sub-type Article (original research)
DOI 10.1038/nature06964
Volume 453
Issue 7195
Start page 638
End page 641
Total pages 5
Editor Philip Campbell
Place of publication London, U.K.
Publisher Nature Publishing Group
Collection year 2009
Language eng
Subject C1
970102 Expanding Knowledge in the Physical Sciences
100708 Nanomaterials
Formatted abstract
Owing to their scientific and technological importance, inorganic single crystals with highly reactive surfaces have long been studied1–13. Unfortunately, surfaces with high reactivity usually diminish rapidly during the crystal growth process as a result of the minimization of surface energy. A typical example is titanium dioxide (TiO2), which has promising energy and environmental applications14–17. Most available anatase TiO2 crystals are dominated by the thermodynamically stable {101} facets (more than 94 per cent, according to the Wulff construction10), rather than the much more reactive {001} facets8–13,18–20. Here we demonstrate that for fluorine-terminated surfaces this relative stability is reversed: {001} is energetically preferable to {101}. We explored this effect systematically for a range of non-metallic adsorbate atoms by first-principle quantum chemical calculations. On the basis of theoretical predictions, we have synthesized uniform anatase TiO2 single crystals with a high percentage (47 per cent) of {001} facets using hydrofluoric acid as a morphology controlling agent.
Moreover, the fluorated surface of anatase single crystals can easily be cleaned using heat treatment to render a fluorine-free surface without altering the crystal structure and morphology.
© 2008 Nature PublishingGroup

Keyword Total-energy calculations
Wave basis-set
Hydrothermal conditions
Q-Index Code C1
Q-Index Status Confirmed Code

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Created: Fri, 20 Mar 2009, 12:02:03 EST by Sally Beard on behalf of Materials