Autor según el artículo: Jaramillo-Fierro, Ximena; Capa, Luis Fernando; Medina, Francesc; Gonzalez, Silvia;

Departamento: Enginyeria Química

Autor/es de la URV: Medina Cabello, Francisco

Palabras clave: Zntio3 Tio2 Stability Sensitized solar-cells Rhodamine-b Quantum Pollutants Photocatalytic degradation Performance Nanoparticles Nanocomposites Methylene blue Electronic-structure Dft Adsorption

Resumen: 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.

Áreas temáticas: Zootecnia / recursos pesqueiros Saúde coletiva Química Psicología Planejamento urbano e regional / demografia Physical and theoretical chemistry Pharmaceutical science Organic chemistry Odontología Nutrição Molecular medicine Medicine (miscellaneous) Medicina veterinaria Medicina iii Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geografía General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Engenharias i Educação física Economia Drug discovery Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, organic Chemistry, multidisciplinary Chemistry (miscellaneous) Biotecnología Biodiversidade Biochemistry & molecular biology Astronomia / física Analytical chemistry

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

Direcció de correo del autor: francesc.medina@urv.cat

Identificador del autor: 0000-0002-3111-1542

Fecha de alta del registro: 2023-02-23

Volumen de revista: 26

Versión del articulo depositado: info:eu-repo/semantics/publishedVersion

Enlace a la fuente original: https://www.mdpi.com/1420-3049/26/13/3780

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Molecules. 26 (13):

Referencia 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 del artículo: 10.3390/molecules26133780

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2021

Tipo de publicación: Journal Publications