La³⁺'s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study.

ABSTRACT: Density functional theory (DFT) is a widely used method for studying matter at the quantum level. In this study, the surface (101) of TiO₂ (anatase phase) was considered to develop DFT calculations and explain the effect of lanthanum ion (La³⁺) on the electronic properties, adsorption capacity, and photocatalytic activity of this semiconductor. Due to the presence of the La³⁺ ion, the bandgap energy value of La/TiO₂ (2.98 eV) was lower than that obtained for TiO₂ (3.21 eV). TDOS analysis demonstrated the presence of hybrid levels in La/TiO₂ composed mainly of O2p and La5d orbitals. The chemical nature of the La-O bond was estimated from PDOS analysis, Bader charge analysis, and ELF function, resulting in a pola

SUBMITTER: Jaramillo-Fierro X 

PROVIDER: S-EPMC9571724 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature