Interaction of water with the fluorine-covered anatase TiO2(001) surface
Data(s) |
28/07/2011
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Resumo |
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). |
Identificador | |
Publicador |
American Chemical Society |
Relação |
DOI:10.1021/jp204900g 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. |
Direitos |
Copyright 2011 American Chemical Society. |
Fonte |
School of Chemistry, Physics & Mechanical Engineering; Science & Engineering Faculty |
Tipo |
Journal Article |