Correlation between experimental and DFT calculations of photocatalytic and optical properties of La0.8Nd0.1Sr0.1MnO3 perovskite: degradation efficiency of methyl orange dye under visible-irradiated conditions

La0.8Nd0.1Sr0.1MnO3 perovskite was synthesized using the citrate gel method. The crystal structure was studied by X-ray diffraction. The Rietveld refinement reveals a single R-3C rhombohedral structure. The morphological properties were investigated by a scanning electron microscopy, connected to an energy-dispersive X-ray detector for mapping and elements composition, showing a sponge-like structure behavior of agglomerated particles. The band gap energy and the optical properties were studied theoretically by Density-Functional Theory (DFT) calculations. It showed that La0.8Nd0.1Sr0.1MnO3 exhibited a high photoabsorption property with band gap energy of approximate to 2.5 eV. The methyl orange (MO) degradation properties were studied by measuring time-dependent UV-Visible absorption of the dye solution. The photocatalytic activity was evaluated at different times under visible light and ambient temperature conditions for La0.8Nd0.1Sr0.1MnO3 solution. A high degradation rate of 80% in 120 min under UV irradiation conditions was observed. It indicated that La0.8Nd0.1Sr0.1MnO3 presents high photocatalytic efficiency and could be a good candidate for MO degradation.

Automated summary

The synthesis of La0.8Nd0.1Sr0.1MnO3 perovskite using the citrate gel method was studied, revealing a rhombohedral structure and sponge-like morphology. The band gap energy and optical properties were investigated using Density-Functional Theory (DFT) calculations, with a high photoabsorption property observed. The photocatalytic activity of La0.8Nd0.1Sr0.1MnO3 was evaluated, showing high degradation efficiency under UV irradiation conditions.