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

  • Dades identificatives

    Identificador: imarina:9380941
    Autors:
    Cetin, Yarkin AMartorell, BenjamiSerratosa, FrancescCalatayud, Monica
    Resum:
    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.
  • Altres:

    Autor segons l'article: Cetin, Yarkin A; Martorell, Benjami; Serratosa, Francesc; Calatayud, Monica
    Departament: Enginyeria Química
    Autor/s de la URV: Çetin, Yarkin Aybars / Martorell Masip, Benjamí / Serratosa Casanelles, Francesc d'Assís
    Paraules clau: Damage Injur Oxidative stress Oxide Particle-size Titanium-dioxide nanoparticles Ultrafine
    Resum: 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.
    Àrees temàtiques: Chemical engineering (all) Chemical engineering (miscellaneous) Chemistry (all) Chemistry (miscellaneous) Chemistry, multidisciplinary Ciências agrárias i Engenharias ii General chemical engineering General chemistry Interdisciplinar Química
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    Adreça de correu electrònic de l'autor: francesc.serratosa@urv.cat benjami.martorell@urv.cat yarkinaybars.cetin@urv.cat benjami.martorell@urv.cat
    Identificador de l'autor: 0000-0001-6112-5913 0000-0002-7759-8042 0000-0003-2456-5949 0000-0002-7759-8042
    Data d'alta del registre: 2024-10-12
    Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
    Enllaç font original: https://pubs.acs.org/doi/10.1021/acsomega.4c05806
    Referència a l'article segons font original: Acs Omega. 9 (37): 39043-39050
    Referència 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 Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    DOI de l'article: 10.1021/acsomega.4c05806
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2024
    Tipus de publicació: Journal Publications
  • Paraules clau:

    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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