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The Effect of La³⁺ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO₃ Photocatalyst, a DFT Study.

ABSTRACT: Theoretically, lanthanum can bond with surface oxygens of ZnTiO₃ to form La-O-Ti bonds, resulting in the change of both the band structure and the electron state of the surface. To verify this statement, DFT calculations were performed using a model with a dispersed lanthanum atom on the surface (101) of ZnTiO₃. The negative heat segmentation values obtained suggest that the incorporation of La on the surface of ZnTiO₃ is thermodynamically stable. The bandgap energy value of La/ZnTiO₃ (2.92 eV) was lower than that of ZnTiO₃ (3.16 eV). TDOS showed that the conduction band (CB) and the valence band (VB) energy levels of La/ZnTiO₃ are denser than those of ZnTiO₃ due to the participation of hybrid levels composed mainly of O2p and La5d orbitals. From the PDOSs, Bader's charge analysis, and ELF function, it was established that the La-O bond is polar covalent. MB adsorption on La/ZnTiO₃ (-200 kJ/mol) was more favorable than on ZnTiO₃ (-85 kJ/mol). From the evidence of this study, it is proposed that the MB molecule first is adsorbed on the surface of La/ZnTiO₃, and then the electrons in the VB of La/ZnTiO₃ are photoexcited to hybrid levels, and finally, the MB molecule oxidizes into smaller molecules.

SUBMITTER: Jaramillo-Fierro X

PROVIDER: S-EPMC9505429 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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The Effect of La3+ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO3 Photocatalyst, a DFT Study.

Jaramillo-Fierro Ximena X Cuenca Guisella G Ramón John J

Nanomaterials (Basel, Switzerland) 20220910 18

Theoretically, lanthanum can bond with surface oxygens of ZnTiO3 to form La-O-Ti bonds, resulting in the change of both the band structure and the electron state of the surface. To verify this statement, DFT calculations were performed using a model with a dispersed lanthanum atom on the surface (101) of ZnTiO3. The negative heat segmentation values obtained suggest that the incorporation of La on the surface of ZnTiO3 is thermodynamically stable. The bandgap ene ...[more]

PMID: 36144925

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Project description:In this study, we successfully synthesized a TiO2/CuO nanocomposite using the aqueous extract of Impatiens tinctoria A.rich. leaf extract as a capping, reducing, and stabilizing agent for the first time in an environmentally friendly, low-cost, straightforward, and sustainable technique. Numerous characterization techniques such as ultraviolet-visible diffuse reflectance spectroscopy (UV-vis-DRS), photoluminescence (PL), Raman spectroscopy, Fourier-transform infrared (FTIR), energy dispersive X-ray (EDX), transmission electron microscopy (TEM), X-ray diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET), and high resolution TEM (HRTEM) were used to characterize the obtained TiO2/CuO nanocomposite. XRD verified that the TiO2/CuO nanocomposite has an average crystallite size of about 21 nm. The TEM result revealed an average particle size of 29 nm for the biosynthesized TiO2/CuO NC. The HRTEM analysis showed the presence of polycrystalline structures with the predominant lattice fringes 0.352 and 0.19 which were attributed to anatase phase TiO2 in the crystal plane of (101) and (200), respectively. The lattice fringes for monoclinic CuO were observed with values of 0.213 and 0.252 for the lattice planes of (111) and (111̅), respectively. The photoluminescence spectroscopic analysis revealed that the TiO2/CuO NC showed the lowest intensity compared to the pristine TiO2 and CuO indicating the reduction of exciton recombination in the case of the TiO2/CuO NC. The BET analysis showcased the formation of mesoporous materials with a surface area of 87.5 m2/g. The photocatalytic degradation performance of the biosynthesized TiO2, CuO, and TiO2/CuO nanomaterials against the potentially harmful MB dye was tested using the light source of a 150 tungsten-halogen lamp with a wavelength range of 360-2800 nm. The factors affecting photodegradation efficiencies like catalyst dose (20 mg), dye concentration(15 ppm), pH (9), and reaction time (90 min) were optimized for the degradation of the MB dye. The TiO2/CuO catalyst showed the highest degradation efficiency of 99% under the optimized conditions. The degradation rate of the MB dye in the presence of the TiO2/CuO NC was evaluated and found to be fitted to the pseudo-first-order kinetics with a rate constant of 0.03 min-1. The reusability test of the TiO2/CuO catalyst showed its good stability.

Dataset Information

The Effect of La³⁺ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO₃ Photocatalyst, a DFT Study.

Publications

The Effect of La<sup>3+</sup> on the Methylene Blue Dye Removal Capacity of the La/ZnTiO<sub>3</sub> Photocatalyst, a DFT Study.

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