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 en Congresos

Cargar archivos: