Author, as appears in the article.: Cetin, Yarkin A; Martorell, Benjami; Serratosa, Francesc; Calatayud, Monica
Department: Enginyeria Química
URV's Author/s: Çetin, Yarkin Aybars / Martorell Masip, Benjamí / Serratosa Casanelles, Francesc d'Assís
Keywords: Damage Injur Oxidative stress Oxide Particle-size Titanium-dioxide nanoparticles Ultrafine
Abstract: 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.
Thematic Areas: Chemical engineering (all) Chemical engineering (miscellaneous) Chemistry (all) Chemistry (miscellaneous) Chemistry, multidisciplinary Ciências agrárias i Engenharias ii General chemical engineering General chemistry Interdisciplinar Química
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: francesc.serratosa@urv.cat benjami.martorell@urv.cat yarkinaybars.cetin@urv.cat benjami.martorell@urv.cat
Author identifier: 0000-0001-6112-5913 0000-0002-7759-8042 0000-0003-2456-5949 0000-0002-7759-8042
Record's date: 2024-10-12
Papper version: info:eu-repo/semantics/publishedVersion
Papper original source: Acs Omega. 9 (37): 39043-39050
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
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Entity: Universitat Rovira i Virgili
Journal publication year: 2024
Publication Type: Journal Publications
Repositori URV