Thermodynamic Study of Mehtylene Blue Adsorption and Photocatalytic Degradation on The N-Doped TiO<sub>2</sub> Thin Films: A DFT and Experimental Study

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dc.contributor.authorDuran, Freider
dc.contributor.authorDiaz-Uribe, Carlos
dc.contributor.authorVallejo, William
dc.contributor.authorVargas, Ximena
dc.contributor.authorBohorquez, Arnold R. Romero
dc.contributor.authorSchott, Eduardo
dc.contributor.authorZarate, Ximena
dc.date.accessioned2025-01-20T16:05:21Z
dc.date.available2025-01-20T16:05:21Z
dc.date.issued2024
dc.description.abstractN-Doped TiO2 coatings (N-TiO2) were synthesized and characterized. The effect of the doping process on the physical-chemical properties and photocatalytic efficiency of Methylene Blue (MB) under visible light irradiation were studied. The bare TiO2 showed only anatase crystalline structure. Furthermore, after the doping process, a slight transition from anatase to rutile was verified. The HRXPS confirmed that the doping process was effective. The N-2 sorption using the BET assay showed a slight increase in surface area after the doping process. MB adsorption kinetic showed also a slight increase for doped TiO2 films, showing as best fitting the Langmuir model. Furthermore, a modification on the electronic structure was observed, showed by the modification of the optical absorption profile in the doped material. The results showed that the MB adsorption on N-TiO2 thin films was endothermic (Delta H=11 kJ mol(-1)) and a spontaneous process (Delta G=-6.45 kJ mol(-1)). We performed DFT calculations to three simulated doped-structures. The Gap value, the global reactivity indexes and, the Fukui function isosurfaces are presented. Finally, the scavenger tests suggested that O-2(center dot<M->) and OH center dot could be the main ROS driving the photocatalytic process.
dc.fuente.origenWOS
dc.identifier.doi10.1002/slct.202401559
dc.identifier.issn2365-6549
dc.identifier.urihttps://doi.org/10.1002/slct.202401559
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/89896
dc.identifier.wosidWOS:001318760200001
dc.issue.numero36
dc.language.isoen
dc.revistaChemistryselect
dc.rightsacceso restringido
dc.subjectAdsorption
dc.subjectDoping
dc.subjectPhotocatalysis
dc.subjectTiO2
dc.subjectThin films
dc.titleThermodynamic Study of Mehtylene Blue Adsorption and Photocatalytic Degradation on The N-Doped TiO<sub>2</sub> Thin Films: A DFT and Experimental Study
dc.typeartículo
dc.volumen9
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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