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

Abstract

La 0.8 Nd 0.1 Sr 0.1 MnO 3 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 energydispersive 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 La 0.8 Nd 0.1 Sr 0.1 MnO 3 exhibited a high photoabsorption property with band gap energy of & 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 La 0.8 Nd 0.1 Sr 0.1 MnO 3 solution. A high degradation rate of 80% in 120 min under UV irradiation conditions was observed. It indicated that La 0.8-Nd 0.1 Sr 0.1 MnO 3 presents high photocatalytic efficiency and could be a good candidate for MO degradation.

Investigation of Zinc and Chromium Substitution Nickel-rich LiNi1−x−yZnyCrxO2 Cathode Materials to Improve the Redox Reaction of Lithium-ion Battery: A First-principles Study

“…In the investigated Zn-Cr doped LiNi 1−x−y Zn y Cr x O 2 (x = 0.00, 0.16, and 0.32, y = 0.00 and 0.16) compounds, both exchange parameters have negative values, which confirm parallel s-d and p-d coupling and support ferromagnetism order. 50 All the calculations are given in Table IV.…”