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.
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).
Impact and interest:
Citation counts are sourced monthly from and citation databases.
These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.
Citations counts from theindexing service can be viewed at the linked Google Scholar™ search.
|Item Type:||Journal Article|
|ISSN:||1932-7447 (online) 1932-7455 (print)|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
?? separator ??
|Copyright Owner:||Copyright 2011 American Chemical Society.|
|Deposited On:||08 Jul 2013 01:47|
|Last Modified:||30 Jun 2014 02:55|
Repository Staff Only: item control page