Articles producció científica> Enginyeria Química

Adsorption of Guanine on Oxygen-Deficient TiO2 Surface: A Combined MD-DFTB/DFT Strategy

  • Datos identificativos

    Identificador: imarina:9380941
    Autores:
    Cetin, Yarkin AMartorell, BenjamiSerratosa, FrancescCalatayud, Monica
    Resumen:
    Metal oxides (MOs) are key materials in many fields, including technological, industrial, and biomedical applications. In most of these implementations, surface reactivity and reducibility properties are critical considerations. In their nanosized form, MOs exhibit enhanced reactivity that is connected to toxicity. Besides the fact that the biological molecule and the surface of the corresponding material interact chemically, little is known about the toxicological mechanisms involved on the atomic scale. The goal of this study is to investigate the role of TiO2 surfaces in interaction with one genetic base, namely guanine. Using a combination of the quasi-electronic density functional-tight binding molecular dynamics simulations and density functional theory calculations, we explored the adsorption modes of guanine with a stoichiometric and oxygen-deficient anatase TiO2 (101) surface. With such an approach, we have characterized new adsorption modes not previously found, and we have highlighted the relevance of defective surfaces in the adsorption of genetic basis, as a model for explaining possible toxicology mechanisms induced by the adsorption process.
  • Otros:

    Autor según el artículo: Cetin, Yarkin A; Martorell, Benjami; Serratosa, Francesc; Calatayud, Monica
    Departamento: Enginyeria Química
    Autor/es de la URV: Çetin, Yarkin Aybars / Martorell Masip, Benjamí / Serratosa Casanelles, Francesc d'Assís
    Palabras clave: Damage Injur Oxidative stress Oxide Particle-size Titanium-dioxide nanoparticles Ultrafine
    Resumen: Metal oxides (MOs) are key materials in many fields, including technological, industrial, and biomedical applications. In most of these implementations, surface reactivity and reducibility properties are critical considerations. In their nanosized form, MOs exhibit enhanced reactivity that is connected to toxicity. Besides the fact that the biological molecule and the surface of the corresponding material interact chemically, little is known about the toxicological mechanisms involved on the atomic scale. The goal of this study is to investigate the role of TiO2 surfaces in interaction with one genetic base, namely guanine. Using a combination of the quasi-electronic density functional-tight binding molecular dynamics simulations and density functional theory calculations, we explored the adsorption modes of guanine with a stoichiometric and oxygen-deficient anatase TiO2 (101) surface. With such an approach, we have characterized new adsorption modes not previously found, and we have highlighted the relevance of defective surfaces in the adsorption of genetic basis, as a model for explaining possible toxicology mechanisms induced by the adsorption process.
    Áreas temáticas: Chemical engineering (all) Chemical engineering (miscellaneous) Chemistry (all) Chemistry (miscellaneous) Chemistry, multidisciplinary Ciências agrárias i Engenharias ii General chemical engineering General chemistry Interdisciplinar Química
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: francesc.serratosa@urv.cat benjami.martorell@urv.cat yarkinaybars.cetin@urv.cat benjami.martorell@urv.cat
    Identificador del autor: 0000-0001-6112-5913 0000-0002-7759-8042 0000-0003-2456-5949 0000-0002-7759-8042
    Fecha de alta del registro: 2024-10-12
    Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acsomega.4c05806
    Referencia al articulo segun fuente origial: Acs Omega. 9 (37): 39043-39050
    Referencia de l'ítem segons les normes APA: Cetin, Yarkin A; Martorell, Benjami; Serratosa, Francesc; Calatayud, Monica (2024). Adsorption of Guanine on Oxygen-Deficient TiO2 Surface: A Combined MD-DFTB/DFT Strategy. Acs Omega, 9(37), 39043-39050. DOI: 10.1021/acsomega.4c05806
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1021/acsomega.4c05806
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2024
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemical Engineering (Miscellaneous),Chemistry (Miscellaneous),Chemistry, Multidisciplinary
    Damage
    Injur
    Oxidative stress
    Oxide
    Particle-size
    Titanium-dioxide nanoparticles
    Ultrafine
    Chemical engineering (all)
    Chemical engineering (miscellaneous)
    Chemistry (all)
    Chemistry (miscellaneous)
    Chemistry, multidisciplinary
    Ciências agrárias i
    Engenharias ii
    General chemical engineering
    General chemistry
    Interdisciplinar
    Química
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