A density functional theory based computational study is presented of fluorine adsorption on anatase TiO2(101) and TiO2(001) surfaces. A variety of surface coverage situations ranging from 10 to 100% have been considered, and the effect on the electronic structure of the material has been analyzed. The adsorption of F atoms on these surfaces directly affects the band structure with new features in the band gap due to the presence of partially oxidized anions. The effect of F coverage on the relative stability of both surfaces has been studied by applying the ab initio thermodynamic formalism. Interestingly, the effect of fluorine on the surface free energy at 298.15 K and 1 bar of F2 pressure is to stabilize the (001) surface and destabilize the (101), which nicely explains the experimental observation that the presence of F allows growing TiO2 anatase nanoparticles with a higher percentage of the more reactive 001 surface with enhanced photocatalytic activity
Lamiel-Garcia, O., Tosoni, S., & Illas, F. (2014). Relative stability of F-covered TiO2 anatase (101) and (001) surfaces from periodic DFT calculations and ab initio atomistic thermodynamics. JOURNAL OF PHYSICAL CHEMISTRY. C, 118(25), 13667-13673.
Citazione: | Lamiel-Garcia, O., Tosoni, S., & Illas, F. (2014). Relative stability of F-covered TiO2 anatase (101) and (001) surfaces from periodic DFT calculations and ab initio atomistic thermodynamics. JOURNAL OF PHYSICAL CHEMISTRY. C, 118(25), 13667-13673. |
Tipo: | Articolo in rivista - Articolo scientifico |
Carattere della pubblicazione: | Scientifica |
Presenza di un coautore afferente ad Istituzioni straniere: | Si |
Titolo: | Relative stability of F-covered TiO2 anatase (101) and (001) surfaces from periodic DFT calculations and ab initio atomistic thermodynamics |
Autori: | Lamiel-Garcia, O; Tosoni, S; Illas, F |
Autori: | TOSONI, SERGIO PAOLO (Secondo) |
Data di pubblicazione: | 2014 |
Lingua: | English |
Rivista: | JOURNAL OF PHYSICAL CHEMISTRY. C |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp503269n |
Appare nelle tipologie: | 01 - Articolo su rivista |