{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Jaramillo-Fierro X"],"funding":["CSRD VA"],"pagination":["3137"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9505429"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(18)"],"pubmed_abstract":["Theoretically, lanthanum can bond with surface oxygens of ZnTiO<sub>3</sub> 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 ZnTiO<sub>3</sub>. The negative heat segmentation values obtained suggest that the incorporation of La on the surface of ZnTiO<sub>3</sub> is thermodynamically stable. The bandgap energy value of La/ZnTiO<sub>3</sub> (2.92 eV) was lower than that of ZnTiO<sub>3</sub> (3.16 eV). TDOS showed that the conduction band (CB) and the valence band (VB) energy levels of La/ZnTiO<sub>3</sub> are denser than those of ZnTiO<sub>3</sub> 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/ZnTiO<sub>3</sub> (-200 kJ/mol) was more favorable than on ZnTiO<sub>3</sub> (-85 kJ/mol). From the evidence of this study, it is proposed that the MB molecule first is adsorbed on the surface of La/ZnTiO<sub>3</sub>, and then the electrons in the VB of La/ZnTiO<sub>3</sub> are photoexcited to hybrid levels, and finally, the MB molecule oxidizes into smaller molecules."],"journal":["Nanomaterials (Basel, Switzerland)"],"pubmed_title":["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."],"pmcid":["PMC9505429"],"funding_grant_id":["1"],"pubmed_authors":["Jaramillo-Fierro X","Cuenca G","Ramon J"],"additional_accession":[]},"is_claimable":false,"name":"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.","description":"Theoretically, lanthanum can bond with surface oxygens of ZnTiO<sub>3</sub> 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 ZnTiO<sub>3</sub>. The negative heat segmentation values obtained suggest that the incorporation of La on the surface of ZnTiO<sub>3</sub> is thermodynamically stable. The bandgap energy value of La/ZnTiO<sub>3</sub> (2.92 eV) was lower than that of ZnTiO<sub>3</sub> (3.16 eV). TDOS showed that the conduction band (CB) and the valence band (VB) energy levels of La/ZnTiO<sub>3</sub> are denser than those of ZnTiO<sub>3</sub> 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/ZnTiO<sub>3</sub> (-200 kJ/mol) was more favorable than on ZnTiO<sub>3</sub> (-85 kJ/mol). From the evidence of this study, it is proposed that the MB molecule first is adsorbed on the surface of La/ZnTiO<sub>3</sub>, and then the electrons in the VB of La/ZnTiO<sub>3</sub> are photoexcited to hybrid levels, and finally, the MB molecule oxidizes into smaller molecules.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Sep","modification":"2024-11-08T16:59:04.151Z","creation":"2024-11-08T16:59:04.151Z"},"accession":"S-EPMC9505429","cross_references":{"pubmed":["36144925"],"doi":["10.3390/nano12183137"]}}