Autor segons l'article: Jaramillo-Fierro, Ximena; Capa, Luis Fernando; Medina, Francesc; Gonzalez, Silvia;
Departament: Enginyeria Química
Autor/s de la URV: Medina Cabello, Francisco
Paraules clau: Zntio3 Tio2 Stability Sensitized solar-cells Rhodamine-b Quantum Pollutants Photocatalytic degradation Performance Nanoparticles Nanocomposites Methylene blue Electronic-structure Dft Adsorption
Resum: The search for alternative materials with high dye adsorption capacity, such as methylene blue (MB), remains the focus of current studies. This computational study focuses on oxides ZnTiO3 and TiO2 (anatase phase) and on their adsorptive properties. Computational calculations based on DFT methods were performed using the Viena Ab initio Simulation Package (VASP) code to study the electronic properties of these oxides. The bandgap energy values calculated by the Hubbard U (GGA + U) method for ZnTiO3 and TiO2 were 3.17 and 3.21 eV, respectively, which are consistent with the experimental data. The most favorable orientation of the MB adsorbed on the surface (101) of both oxides is semi-perpendicular. Stronger adsorption was observed on the ZnTiO3 surface (-282.05 kJ/mol) than on TiO2 (-10.95 kJ/mol). Anchoring of the MB molecule on both surfaces was carried out by means of two protons in a bidentate chelating (BC) adsorption model. The high adsorption energy of the MB dye on the ZnTiO3 surface shows the potential value of using this mixed oxide as a dye adsorbent for several technological and environmental applications.
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Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: francesc.medina@urv.cat
Identificador de l'autor: 0000-0002-3111-1542
Data d'alta del registre: 2024-07-27
Volum de revista: 26
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
Enllaç font original: https://www.mdpi.com/1420-3049/26/13/3780
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Molecules. 26 (13):
Referència de l'ítem segons les normes APA: Jaramillo-Fierro, Ximena; Capa, Luis Fernando; Medina, Francesc; Gonzalez, Silvia; (2021). DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101). Molecules, 26(13), -. DOI: 10.3390/molecules26133780
DOI de l'article: 10.3390/molecules26133780
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2021
Tipus de publicació: Journal Publications
Repositori URV