Por favor, use este identificador para citar o enlazar este ítem:
http://cimav.repositorioinstitucional.mx/jspui/handle/1004/1732| A Photocatalyst Based in Pelargonidin 3-Glucoside as Dye Sensitizer on Small TiO2 Nanoclusters | |
| MANUEL ALBERTO FLORES HIDALGO DIANA BARRAZA JIMENEZ MIGUEL ANGEL ESCOBEDO BRETADO VIRGINIA HIDALINA COLLINS MARTINEZ | |
| Acceso Abierto | |
| Sin Derechos Reservados | |
| TiO2 Sensitized | |
| Four small TiO2 nanoclusters sensitized with pelargonidin 3- glucoside (C21H21O10 +), a natural pigment derived from anthocyanidin. A model of the sensitization interaction between the nanoclusters and the natural pigment was developed and its geometric features as well as its electronic structure properties are studied. DFT methods were used to obtain geometries and a frequencies analysis was carried out to assure global minima. Ground states were calculated for the individual nanostructures and pelargonidin. Next the interaction between a nanocluster with the pigment was studied and its geometric parameters for better results are proposed. Energies were obtained for the individual nanoclusters and pigment at their ground state and the same methodology was applied to the interacting systems. HOMO, LUMO, band gap, chemical properties and other features are discussed. The sensitization process output is several interesting dye sensitized nanoclusters for photocatalysis applications with strong attraction to negative charge and a reduction on their band gap. | |
| 2016 | |
| Memoria de congreso | |
| Inglés | |
| OTRAS | |
| Versión revisada | |
| submittedVersion - Versión revisada | |
| Aparece en las colecciones: | Artículos de Congresos |
Cargar archivos:
| Fichero | Tamaño | Formato | |
|---|---|---|---|
| A Photocatalyst Based in Pelargonidin 3-Glucoside.pdf | 391.02 kB | Adobe PDF | Visualizar/Abrir |