Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/74030
Título: Adsorption properties of trifluoroacetic acid on anatase (101) and (001) surfaces: a density functional theory study
Autores/as: Lamiel-Garcia, Oriol
Fernandez-Hevia, Daniel
Caballero, Amador C.
Illas, Francesc
Clasificación UNESCO: 23 Química
Palabras clave: Generalized Gradient Approximation
Titanium-Dioxide
Binding-Energies
Photocatalytic Activity
Tio2 Photocatalysis, et al.
Fecha de publicación: 2015
Publicación seriada: Physical Chemistry Chemical Physics 
Resumen: The interaction of trifluoroacetic acid with anatase TiO2(101) and TiO2(001) surfaces has been studied by means of periodic density functional theory based calculations. On the former, the interaction is weak with the adsorbed molecules in a configuration almost indistinguishable from the gas phase structure. On the latter, the interaction is very strong; the molecule adsorbs as trifluoroacetate and releases a proton that binds an oxygen surface atom with a significant distortion of the substrate. The difference in adsorption the mode and strength can be understood from the different structural features of both surfaces and provides arguments to the role of trifluoroacetic as a morphological control agent in the solvothermal synthesis of TiO2 nanoparticles with predominant (001) facets. This, in turn, has a very significant impact on industrial production strategies of value- added TiO2 for photocatalytic applications. Analysis of calculated core level binding energies for F(1s) confirms the experimental assignment to F at the surface as F- at Ti surface sites and to F in -CF3 groups of the adsorbed molecule.
URI: http://hdl.handle.net/10553/74030
ISSN: 1463-9076
DOI: 10.1039/c5cp03780h
Fuente: Physical Chemistry Chemical Physics [ISSN 1463-9076], v. 17 (36), p. 23627-23633, (2015)
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