biostudies-literatureJaramillo-Fierro XCSRD VA3137https://www.ebi.ac.uk/biostudies/studies/S-EPMC9505429biostudies-literatureUnknown12(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 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 O2<i>p</i> and La5<i>d</i> 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.Nanomaterials (Basel, Switzerland)The Effect of La³⁺ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO₃ Photocatalyst, a DFT Study.PMC95054291Jaramillo-Fierro XCuenca GRamon JfalseThe Effect of La³⁺ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO₃ Photocatalyst, a DFT Study.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 O2<i>p</i> and La5<i>d</i> 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.2022-01-01T00:00:00Z2022 Sep2024-11-08T16:59:04.151Z2024-11-08T16:59:04.151ZS-EPMC95054293614492510.3390/nano12183137