Interaction of water with the fluorine-covered anatase TiO2(001) surface

Sun, Chenghua, Selloni, Annabella, Du, Aijun, & Smith, Sean C. (2011) Interaction of water with the fluorine-covered anatase TiO2(001) surface. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 115(34), pp. 17092-17096.

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The interaction of water with the fluorine-covered (001) surface of anatase titanium dioxide (TiO2) has been studied within the framework of density functional theory (DFT). Our results show that water dissociation is unfavorable due to repulsive interactions between surface fluorine and oxygen. We also found that the reaction of hydrofluoric acid with a surface hydroxyl group to form a surface Ti–F bond is exothermic, while the removal of fluorine from the surface needs additional energy of about half an eV. Therefore, water molecules are predicted to remain intact at the interface with the F-terminated anatase (001).

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13 citations in Scopus
12 citations in Web of Science®
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ID Code: 61136
Item Type: Journal Article
Refereed: Yes
Additional URLs:
DOI: 10.1021/jp204900g
ISSN: 1932-7447 (online) 1932-7455 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
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Copyright Owner: Copyright 2011 American Chemical Society.
Deposited On: 08 Jul 2013 01:47
Last Modified: 30 Jun 2014 02:55

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